Details of the Drug

General Information of Drug (ID: DMLVKPG)

Drug Name

PMID22902653C35

Synonyms

GTPL8119; BDBM50390795

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)

473.3

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C20H14Cl2N6O2S
IUPAC Name: N-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide
Canonical SMILES: CC(=O)NC1=NC=C(S1)C2=CC(=NC(=N2)C3=NC=CN=C3)C4=C(C=C(C=C4Cl)OC)Cl
InChI: InChI=1S/C20H14Cl2N6O2S/c1-10(29)26-20-25-9-17(31-20)14-7-15(18-12(21)5-11(30-2)6-13(18)22)28-19(27-14)16-8-23-3-4-24-16/h3-9H,1-2H3,(H,25,26,29)
InChIKey: XACSASLXEAYEEO-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.