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]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 503.6
Logarithm of the Partition Coefficient (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
PubChem CID
58688690
ChEBI ID
CHEMBL2070613
TTD ID
D0F6NZ
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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.