Details of the Drug

General Information of Drug (ID: DMVHR3Z)

Drug Name

PMID20873740C18

Synonyms

GTPL8191; BDBM50329427; TL80090042

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

279.3

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H13N5O
IUPAC Name: 5-(2-aminopyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-carboxamide
Canonical SMILES: C1=CC=C(C=C1)C2=C(C=C(N2)C3=NC(=NC=C3)N)C(=O)N
InChI: InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N

Cross-matching ID

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]
Cyclin-dependent kinase 9 (CDK9)	TT1LVF2	CDK9_HUMAN	Inhibitor	[1]
TAO kinase 1 (TAOK1)	TTQY9DH	TAOK1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cyclin-dependent kinase 9 (CDK9)	DTT	CDK9	4.38E-01	-0.04	-0.1

Molecular Expression Atlas (MEA)

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References

1	Cdc7 kinase inhibitors: 5-heteroaryl-3-carboxamido-2-aryl pyrroles as potential antitumor agents. 1. Lead finding. J Med Chem. 2010 Oct 28;53(20):7296-315.