Ficonalkib
PubChem CID
135211735
Structure
Molecular Formula
Synonyms
- Ficonalkib
- 2233574-95-1
- 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
- ficonalkib [INN]
- 8EPZ3U4PSS
Molecular Weight
565.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2018-12-15
- Modify:2025-01-18
Description
Ficonalkib is an orally bioavailable, third-generation inhibitor of the receptor tyrosine kinase (RTK) anaplastic lymphoma kinase (ALK), with potential antineoplastic activity. Upon oral administration, ficonalkib binds to and inhibits ALK wild-type tyrosine kinase and numerous ALK mutations, including acquired resistance mutations. Inhibition of ALK leads to the disruption of ALK-mediated signaling and the inhibition of cell growth in ALK-expressing tumor cells. ALK belongs to the insulin receptor superfamily and plays an important role in nervous system development. ALK dysregulation and gene rearrangements are associated with a variety of tumor cell types.
FICONALKIB is a small molecule drug with a maximum clinical trial phase of II and has 1 investigational indication.
Chemical Structure Depiction
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C29H39N7O3S/c1-19(2)40(37,38)26-9-7-6-8-24(26)31-28-22-12-15-30-27(22)33-29(34-28)32-23-11-10-21(18-25(23)39-5)36-16-13-20(14-17-36)35(3)4/h6-11,18-20H,12-17H2,1-5H3,(H3,30,31,32,33,34)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
LDTJJGGYLQQRSP-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC3=C2CCN3)NC4=C(C=C(C=C4)N5CCC(CC5)N(C)C)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C29H39N7O3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
2233574-95-1
- Ficonalkib
- 2233574-95-1
- 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
- ficonalkib [INN]
- 8EPZ3U4PSS
- CHEMBL5314461
- SCHEMBL20367143
- GTPL12378
- GLXC-26884
- EX-A8790
- Example 1 [WO2018127184A1]
- DA-73360
- HY-152845
- CS-0641151
- 5H-Pyrrolo[2,3-d]pyrimidine-2,4-diamine, N2-[4-[4-(dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-6,7-dihydro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-
- N2-[4-[4-(Dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-6,7-dihydro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
- N2-{4-[4-(Dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
565.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
565.28350931 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
565.28350931 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
120 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
908
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
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 2016.09.28)
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=LDTJJGGYLQQRSP-UHFFFAOYSA-N
- 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.html
- 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/downloadsFICONALKIBhttps://www.dgidb.org/drugs/ncit:C199050
- 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
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_useFiconalkibhttps://www.drugbank.ca/drugs/DB18774
- 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
- NCI Thesaurus (NCIt)LICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseNCI Thesaurushttps://ncit.nci.nih.gov
- Open TargetsLICENSEDatasets generated by the Open Targets Platform are freely available for download.https://platform-docs.opentargets.org/licence
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 461745954https://pubchem.ncbi.nlm.nih.gov/substance/461745954
CONTENTS