galunisertib   

GtoPdb Ligand ID: 7797

Synonyms: inhibitor 15d [PMID: 18314943] | LY-2157299 | LY2157299
Compound class: Synthetic organic
Comment: Galunisertib is a first-in-class investigational inhibitor of the receptor tyrosine kinase, growth factor-β receptor type I (TGFβRI) [1-2]. It is being evaluated as a novel anticancer agent.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 86.69
Molecular weight 369.16
XLogP 2.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1cccc(n1)c1nn2c(c1c1ccnc3c1cc(cc3)C(=O)N)CCC2
Isomeric SMILES Cc1cccc(n1)c1nn2c(c1c1ccnc3c1cc(cc3)C(=O)N)CCC2
InChI InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)
InChI Key IVRXNBXKWIJUQB-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide
International Nonproprietary Names
INN number INN
9768 galunisertib
Synonyms
inhibitor 15d [PMID: 18314943] | LY-2157299 | LY2157299
Database Links
CAS Registry No. 700874-72-2
ChEMBL Ligand CHEMBL2364611
GtoPdb PubChem SID 223366128
PubChem CID 10090485
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Tocris
Galunisertib
Cat. No. 6956