Details of the Drug

General Information of Drug (ID: DMXF32O)

Drug Name

PMID21823616C22

Synonyms

ILK-IN-1; OSU-T315; 1333146-24-9; GTPL8116; BCP23690; ZINC72120050; BDBM50353484; AKOS030257532; CS-4936; HY-18676; SC-98385

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): 2

Molecular Weight (mw)

533.6

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C30H30F3N5O
IUPAC Name: N-methyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
Canonical SMILES: CNC(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)N5CCNCC5
InChI: InChI=1S/C30H30F3N5O/c1-34-29(39)15-10-25-20-28(38(36-25)27-13-11-26(12-14-27)37-18-16-35-17-19-37)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-9,11-14,20,35H,10,15-19H2,1H3,(H,34,39)
InChIKey: GHBUPSVATJKTRR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin-linked protein kinase 1 (ILK)	TT7ALZG	ILK_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Integrin-linked kinase overexpression and its oncogenic role in promoting tumorigenicity of hepatocellular carcinoma. PLoS One. 2011 Feb 9;6(2):e16984.
2	Identification and characterization of a novel integrin-linked kinase inhibitor. J Med Chem. 2011 Sep 22;54(18):6364-74.