Details of the Drug

General Information of Drug (ID: DMZMSBI)

Drug Name

KO-947

Synonyms

ODIUJYZERXVGEI-UHFFFAOYSA-N; KO947; 1695533-89-1; GTPL9976; SCHEMBL16619993; EX-A1980; BCP25116; HY-112181; CS-0043627; 6-benzyl-3-pyridin-4-yl-2,5-dihydro-1H-pyrazolo[4,3-g]quinazolin-7-one; 6-benzyl-3-(pyridin-4-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinazolin-7-one; KO947,1695533-89-1,1,5,6,8-Tetrahydro-6-(phenylmethyl)-3-(4-pyridinyl)-7H-pyrazolo[4,3-g]quinazolin-7-one,KO947,KO-947,KO 947

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

355.4

Topological Polar Surface Area (xlogp)

2.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H17N5O
IUPAC Name: 6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrazolo[4,3-g]quinazolin-7-one
Canonical SMILES: C1C2=CC3=C(C=C2NC(=O)N1CC4=CC=CC=C4)NN=C3C5=CC=NC=C5
InChI: InChI=1S/C21H17N5O/c27-21-23-18-11-19-17(20(25-24-19)15-6-8-22-9-7-15)10-16(18)13-26(21)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,27)(H,24,25)
InChIKey: ODIUJYZERXVGEI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 136653617
TTD ID: D0A1DG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ephrin type-B receptor 2 (EPHB2)	TTKPV6O	EPHB2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	National Cancer Institute Drug Dictionary (drug name SEphB4-HSA).
3	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
4	Amino acid conjugates of lithocholic acid as antagonists of the EphA2 receptor. J Med Chem. 2013 Apr 11;56(7):2936-47.
5	Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4). J Med Chem. 2009 Oct 22;52(20):6433-46.
6	Three-dimensional structure of the EphB2 receptor in complex with an antagonistic peptide reveals a novel mode of inhibition. J Biol Chem. 2007 Dec 14;282(50):36505-13.