Details of the Drug

General Information of Drug (ID: DM1ALY9)

Drug Name

TAK-931

Synonyms

XGVXKJKTISMIOW-ZDUSSCGKSA-N; UNII-LST350G3XU; LST350G3XU; 1330782-76-7; SCHEMBL19410618; SCHEMBL12459022; EX-A2702; HY-100888; CS-0020550; Thieno(3,2-d)pyrimidin-4(3H)-one, 2-(2S)-1-azabicyclo(2.2.2)oct-2-yl-6-(3-methyl-1H-pyrazol-4-yl)-; 2-[(2S)-1-azabicyclo[2.2.2]oct-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4 (3H)-one

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

341.4

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H19N5OS
IUPAC Name: 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
Canonical SMILES: CC1=C(C=NN1)C2=CC3=C(S2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5
InChI: InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
InChIKey: XGVXKJKTISMIOW-ZDUSSCGKSA-N

Cross-matching ID

PubChem CID: 135564531
CAS Number: 1330782-76-7
TTD ID: D0LL4Y

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CDC7-related kinase (CDC7)	TTSMTDI	CDC7_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)