Details of the Drug

General Information of Drug (ID: DMGTAWC)

Drug Name
RKI-1447
Synonyms RKI1447; compound 5g [PMID 23275831]
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): 0 Molecular Weight (mw) 326.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H14N4O2S
IUPAC Name
1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
Canonical SMILES
C1=CC(=CC(=C1)O)CNC(=O)NC2=NC(=CS2)C3=CC=NC=C3
InChI
InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
InChIKey
GDVRVPIXWXOKQO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60138149
TTD ID
D03CPB
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CDC42 binding protein kinase alpha (DMPK-like alpha) TT5Z0EF MRCKA_HUMAN Inhibitor [1]
DMPK messenger RNA (DMPK mRNA) TTZQTY2 DMPK_HUMAN Inhibitor [1]
LIM domain kinase-1 (LIMK-1) TTWL9TY LIMK1_HUMAN Inhibitor [1]
Myosin light kinase (MYLK) TT18ETS MYLK_HUMAN Inhibitor [1]
PAK-1 protein kinase (PAK1) TTFN95D PAK1_HUMAN Inhibitor [1]
Protein kinase N1 (PKN1) TTSL41O PKN1_HUMAN Inhibitor [1]
Rho-associated protein kinase 1 (ROCK1) TTZN7RP ROCK1_HUMAN Inhibitor [1]
Rho-associated protein kinase 2 (ROCK2) TTGWKQJ ROCK2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Rho-associated protein kinase 2 (ROCK2) DTT ROCK2 1.55E-01 0.12 0.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2). Medchemcomm. 2012 Jun 1;3(6):699-709.