(S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate
PubChem CID
5312126
Structure
Molecular Formula
Synonyms
- KN-62
- 127191-97-3
- KN62
- (S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate
- KN 62
Molecular Weight
721.8 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-12-20
- Modify:2025-01-18
Description
5-isoquinolinesulfonic acid [4-[(2S)-2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester is a member of piperazines.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms
[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
RJVLFQBBRSMWHX-DHUJRADRSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CN([C@@H](CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C38H35N5O6S2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 1-(N,O-bis(5-isoquinolinesulfonyl)-N-methyl-L-tyrosyl)-4-phenylpiperazine
- KN 62
- KN-62
- KN62 compound
- KN-62
- 127191-97-3
- KN62
- (S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate
- KN 62
- CHEMBL28324
- MFCD00083180
- 63HM46XPOW
- 1-[N,O-bis(5-Isoquinolinesulfonyl)-N-methyl-L-tyrosyl]-4-phenylpiperazine
- [4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
- 1-(N,O-Bis(5-isoquinolinesulfonyl)-N-methyl-L-tyrosyl)-4-phenylpiperazine
- (S)-5-Isoquinolinesulfonic acid 4-[2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl ester
- 5-Isoquinolinesulfonic acid, 4-[(2S)-2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl ester
- 1-[N,O-Bis(5-Isoquinolinesulfonyl)-N-Methyltyrosyl]-4-Phenylpiperazine
- SMR000058456
- C38H35N5O6S2
- UNII-63HM46XPOW
- 5-ISOQUINOLINESULFONIC ACID, 4-((2S)-2-((5-ISOQUINOLINYLSULFONYL)METHYLAMINO)-3-OXO-3-(4-PHENYL-1-PIPERAZINYL)PROPYL)PHENYL ESTER
- 4-[(2S)-2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl] phenyl isoquinolinesulfonic acid ester
- KN62 (S isomer)
- CBiol_002006
- Lopac0_000620
- MLS000028868
- MLS006011204
- SCHEMBL379481
- GTPL4235
- KN-62, >=95%, powder
- CHEBI:131159
- Bio1_000292
- Bio1_000781
- Bio1_001270
- GLXC-04616
- HMS2235I16
- HMS3648M08
- HMS3886F15
- BCP02708
- EX-A2396
- BDBM50087267
- HB0359
- KN-62?
- s7422
- 1-[N,O-bis-(5-Isoquinolinesulfonyl)-N-methyl-L-tyrosyl]-4-phenylpiperazine
- AKOS005145990
- CCG-270407
- CS-0516
- SDCCGSBI-0086769.P003
- SDCCGSBI-0654267.P001
- NCGC00162398-01
- NCGC00162398-02
- NCGC00162398-03
- NCGC00162398-04
- NCGC00162398-11
- 5-Isoquinolinesulfonic acid, 4-(2-((5-isoquinolinylsulfonyl)methylamino)-3-oxo-3-(4-phenyl-1-piperazinyl)propyl)phenyl ester, (S)-
- AC-27760
- HY-13290
- SW219945-1
- C72130
- SR-01000721938
- J-005472
- KN-62 - CAS 127191-97-3
- SR-01000721938-2
- Q18386454
- 1-[ N,O-Bis(5-isoquinolinesulfonyl)-N-methyltyrosyl]-4-phenylpiperazine
- 1-[N,O-Bis(5-isoquinolinesulfonyl)N-methyltyrosyl]-4-phenylpiperazine
- (1-(N,O-bis(1,5-isoquinolinesulfonyl)-N-methyl-L-tyrosyl)-4phenylpiperazine)
- [(1-[N,O-bis(5-isoquinolinesulphonyl)-N-methyl-Ltyrosyl]-4-phenylpiperazine)
- 1-(N,O-bis(1,5-isoquinolinesulfonyl)-N-methyl-L-tyrosyl)-4-phenylpiperazine
- [4-[(2S)-2-[5-isoquinolylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
- 4-[(2S)-2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate
- Isoquinoline-5-sulfonic acid 4-[(S)-2-[(isoquinoline-5-sulfonyl)-methyl-amino]-3-oxo-3-(4-phenyl-piperazin-1-yl)-propyl]-phenyl ester
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
721.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
5.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
721.20287620 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
721.20287620 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
147 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
51
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1370
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Enzyme Inhibitors
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=RJVLFQBBRSMWHX-DHUJRADRSA-N
- BindingDBLICENSEAll data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).https://www.bindingdb.org/rwd/bind/info.jsp(1-(N,O-bis(1,5-isoquinolinesulfonyl)-N-methyl-L-tyrosyl)-4phenylpiperazine)https://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50087267
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsp
- IUPHAR/BPS Guide to PHARMACOLOGYLICENSEThe Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL) https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)https://www.guidetopharmacology.org/about.jsp#licenseGuide to Pharmacology Target Classificationhttps://www.guidetopharmacology.org/targets.jsp
- Therapeutic Target Database (TTD)
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/4-[(2S)-2-[(5-Isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl 5-isoquinolinesulfonatehttps://commonchemistry.cas.org/detail?cas_rn=127191-97-3
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- ChEBI5-isoquinolinesulfonic acid [4-[(2S)-2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] esterhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:131159
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/about
- Springer Nature
- Wikidata
- Wikipedia
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlEnzyme Inhibitorshttps://www.ncbi.nlm.nih.gov/mesh/68004791
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388883841https://pubchem.ncbi.nlm.nih.gov/substance/388883841
- NCBI
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