PD 176252
PubChem CID
9829828
Structure
Molecular Formula
Synonyms
- 204067-01-6
- PD 176252
- PD-176252
- PD176252
- UNII-JT21Y57650
Molecular Weight
584.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-10-25
- Modify:2025-01-04
Chemical Structure Depiction
(2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NNFUWNLENRUDHR-HKBQPEDESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=NC=C(C=C4)OC)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C32H36N6O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
204067-01-6
- PD 176252
- PD-176252
- PD176252
- 204067-01-6
- PD 176252
- PD-176252
- PD176252
- UNII-JT21Y57650
- (2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
- CHEMBL405908
- 1H-Indole-3-propanamide, N-((1-(5-methoxy-2-pyridinyl)cyclohexyl)methyl)-alpha-methyl-alpha-((((4-nitrophenyl)amino)carbonyl)amino)-, (alphaS)-
- DTXSID90431389
- JT21Y57650
- 1H-Indole-3-propanamide, N-((1-(5-methoxy-2-pyridinyl)cyclohexyl)methyl)-alpha-methyl-alpha-((((4-nitrophenyl)amino)carbonyl)amino)-, (S)-
- 1H-INDOLE-3-PROPANAMIDE, N-((1-(5-METHOXY-2-PYRIDINYL)CYCLOHEXYL)METHYL)-.ALPHA.-METHYL-.ALPHA.-((((4-NITROPHENYL)AMINO)CARBONYL)AMINO)-, (S)-
- (2S)-3-(1H-indol-3-yl)-N-((1-(5-methoxypyridin-2-yl)cyclohexyl)methyl)-2-methyl-2-((4-nitrophenyl)carbamoylamino)propanamide
- GTPL626
- (S)-N-[[1-(5-METHOXY-2-PYRIDINYL)CYCLOHEXYL]METHYL]-A-METHYL-A-[[-(4-NITROPHENYL)AMINO]CARBONYL]AMINO-1H-INDOLE-3-PROPANAMIDE
- SCHEMBL397897
- DTXCID90382221
- HMS3742I15
- BDBM50071739
- AKOS024457189
- AKOS040742374
- NCGC00378666-01
- (S)-N-[[1-(5-Methoxy-2-pyridinyl)cyclohexyl]methyl]-alpha-methyl-alpha-[[[-(4-nitrophenyl)amino]carbonyl]amino-1H-indole-3-propanamide
- DA-76651
- MS-30465
- HY-103286
- CS-0027145
- G13683
- J-013286
- Q27088279
- (S)-3-(1H-Indol-3-yl)-N-[1-(5-methoxy-pyridin-2-yl)-cyclohexylmethyl]-2-methyl-2-[3-(4-nitro-phenyl)-ureido]-propionamide
- 1H-INDOLE-3-PROPANAMIDE, N-((1-(5-METHOXY-2-PYRIDINYL)CYCLOHEXYL)METHYL)-.ALPHA.-METHYL-.ALPHA.-((((4-NITROPHENYL)AMINO)CARBONYL)AMINO)-, (.ALPHA.S)-
- 8B8
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
584.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
584.27471827 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
584.27471827 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
154 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
43
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
962
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NNFUWNLENRUDHR-HKBQPEDESA-N
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- Drug Gene Interaction database (DGIdb)LICENSEThe data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.http://www.dgidb.org/downloadsCOMPOUND 4G [PMID: 22595175]https://www.dgidb.org/drugs/iuphar.ligand:8626
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- Therapeutic Target Database (TTD)
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- Protein Data Bank in Europe (PDBe)
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- Wikidata
- 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.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389712368https://pubchem.ncbi.nlm.nih.gov/substance/389712368
CONTENTS