Details of the Drug

General Information of Drug (ID: DMWVTAE)

Drug Name

PMID22902653C31

Synonyms

BMS 4; GTPL8117; MolPort-042-665-786; ZINC84707544; BDBM50390791; NCGC00372509-03

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

461.5

Topological Polar Surface Area (xlogp)

2.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C23H23N7O2S
IUPAC Name: 1-ethyl-3-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]urea
Canonical SMILES: CCNC(=O)NC1=NC=C(S1)C2=CC(=NC(=N2)C3=NC=CN=C3)C4=C(C=C(C=C4C)OC)C
InChI: InChI=1S/C23H23N7O2S/c1-5-25-22(31)30-23-27-12-19(33-23)16-10-17(20-13(2)8-15(32-4)9-14(20)3)29-21(28-16)18-11-24-6-7-26-18/h6-12H,5H2,1-4H3,(H2,25,27,30,31)
InChIKey: WUCYRTXFXRZKSV-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
LIM domain kinase-1 (LIMK-1)	TTWL9TY	LIMK1_HUMAN	Inhibitor	[2]
LIM domain kinase-2 (LIMK-2)	TTASMD8	LIMK2_HUMAN	Inhibitor	[2]
Testis-specific kinase 1 (TESK1)	TTWKT3Y	TESK1_HUMAN	Inhibitor	[2]
Testis-specific kinase 2 (TESK2)	TTRMD8U	TESK2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Cofilin phosphorylation and actin reorganization activities of testicular protein kinase 2 and its predominant expression in testicular Sertoli cells. J Biol Chem. 2001 Aug 17;276(33):31449-58.
2	Modulation of cofilin phosphorylation by inhibition of the Lim family kinases. Bioorg Med Chem Lett. 2012 Sep 15;22(18):5995-8.
3	Novel class of LIM-kinase 2 inhibitors for the treatment of ocular hypertension and associated glaucoma. J Med Chem. 2009 Nov 12;52(21):6515-8.
4	Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2). Medchemcomm. 2012 Jun 1;3(6):699-709.