Details of the Drug

General Information of Drug (ID: DMXLHIO)

Drug Name

V158411

Synonyms

1174664-88-0; 1-Benzyl-N-(5-{5-[3-(Dimethylamino)-2,2-Dimethylpropoxy]-1h-Indol-2-Yl}-6-Oxo-1,6-Dihydropyridin-3-Yl)-1h-Pyrazole-4-Carboxamide; VER-00158411; 1-Benzyl-N-(5-(5-(3-(dimethylamino)-2,2-dimethylpropoxy)-1H-indol-2-yl)-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide; VER-158411; SCHEMBL950079; BCP25319; HY-18942; CS-0014655; Q27455647; V 158411; V-158411; VER00158411; VER 00158411; VER-00158411; 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide; 5CV

Indication

Disease Entry	ICD 11	Status	REF
Triple negative breast cancer	2C60-2C65	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

538.6

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C31H34N6O3
IUPAC Name: 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide
Canonical SMILES: CC(C)(CN(C)C)COC1=CC2=C(C=C1)NC(=C2)C3=CC(=CNC3=O)NC(=O)C4=CN(N=C4)CC5=CC=CC=C5
InChI: InChI=1S/C31H34N6O3/c1-31(2,19-36(3)4)20-40-25-10-11-27-22(12-25)13-28(35-27)26-14-24(16-32-30(26)39)34-29(38)23-15-33-37(18-23)17-21-8-6-5-7-9-21/h5-16,18,35H,17,19-20H2,1-4H3,(H,32,39)(H,34,38)
InChIKey: REQMZUHAMVOEON-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44198296
TTD ID: D3U1LH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Checkpoint kinase-1 (CHK1)	TTTU902	CHK1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Triple negative breast cancer

ICD Disease Classification

2C60-2C65

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Checkpoint kinase-1 (CHK1)	DTT	CHEK1	7.22E-191	1.43	4.74

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Chk1 inhibition as a novel therapeutic strategy for treating triple-negative breast and ovarian cancers. BMC Cancer. 2014 Aug 7;14:570.
2	Cell Density Affects the Detection of Chk1 Target Engagement by the Selective Inhibitor V158411. SLAS Discov. 2018 Feb;23(2):144-153.