Details of the Drug

General Information of Drug (ID: DMP8HW1)

Drug Name
LY2157299
Synonyms
Galunisertib; 700874-72-2; LY2157299; LY 2157299; LY-2157299; UNII-3OKH1W5LZE; 4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-6-carboxamide; 3OKH1W5LZE; Galunisertib (LY2157299); AK-79916; 4-[5,6-Dihydro-2-(6-methyl-2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-quinolinecarboxamide; 4-(2-(6-Methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo-[1,2-b]pyrazol-3-yl)quinoline-6-carboxamide; 4-[2-(6-methylpyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Phase 2/3 [1]
Non-small-cell lung cancer 2C25.Y Phase 2/3 [2]
Hepatocellular carcinoma 2C12.02 Phase 2 [2]
Glioma 2A00.0 Phase 1/2 [3]
Solid tumour/cancer 2A00-2F9Z Phase 1/2 [2]
Pancreatic cancer 2C10 Phase 1 [2]
⏷ Show the Full List of Indication(s)
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 369.4
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H19N5O
IUPAC Name
4-[2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide
Canonical SMILES
CC1=NC(=CC=C1)C2=NN3CCCC3=C2C4=C5C=C(C=CC5=NC=C4)C(=O)N
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)
InChIKey
IVRXNBXKWIJUQB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10090485
ChEBI ID
CHEBI:137064
CAS Number
700874-72-2
DrugBank ID
DB11911
TTD ID
D06TFI
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
TGF-beta receptor type I (TGFBR1) TTP4520 TGFR1_HUMAN Modulator [4]
Transforming growth factor beta 1 (TGFB1) TTR9XHZ TGFB1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Transforming growth factor beta 1 (TGFB1) DTT TGFB1 5.95E-09 1.68 7.81
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7797).
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 Cardiac Safety of TGF-beta Receptor I Kinase Inhibitor LY2157299 Monohydrate in Cancer Patients in a First-in-Human Dose Study. Cardiovasc Toxicol. 2015 Oct;15(4):309-23.