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], [2]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 473.3
Topological Polar Surface Area (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
PubChem CID
58688563
TTD ID
D0S0XD

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]
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.