Details of the Drug

General Information of Drug (ID: DMXDTPL)

Drug Name

PMID22902653C30

Synonyms

GTPL8118; BDBM50390789

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): 1

Molecular Weight (mw)

503.6

Topological Polar Surface Area (xlogp)

4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C26H29N7O2S
IUPAC Name: 1-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea
Canonical SMILES: CCC(CC)OC1=CC(=C(C(=C1)C)C2=NC(=NC(=C2)C3=CN=C(S3)NC(=O)NC)C4=NC=CN=C4)C
InChI: InChI=1S/C26H29N7O2S/c1-6-17(7-2)35-18-10-15(3)23(16(4)11-18)20-12-19(22-14-30-26(36-22)33-25(34)27-5)31-24(32-20)21-13-28-8-9-29-21/h8-14,17H,6-7H2,1-5H3,(H2,27,30,33,34)
InChIKey: RYXLLTGGHCFCFK-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.