RKI-1447   Click here for help

GtoPdb Ligand ID: 8152

Synonyms: compound 5g [PMID 23275831] [1] | RKI1447
PDB Ligand
Compound class: Synthetic organic
Comment: RKI-1447 is a pyridylthiazole-based urea analogue designed in the search for novel and biologically active Rho-associated protein kinase inhibitors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 115.38
Molecular weight 326.08
XLogP 1.8
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Nc1scc(n1)c1ccncc1)NCc1cccc(c1)O
Isomeric SMILES O=C(Nc1scc(n1)c1ccncc1)NCc1cccc(c1)O
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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 5g [PMID 23275831] [1] | RKI1447
Database Links Click here for help
CAS Registry No. 1342278-01-6 (source: Scifinder)
ChEMBL Ligand CHEMBL3218011
GtoPdb PubChem SID 249565832
PubChem CID 60138149
RCSB PDB Ligand 07R
Search Google for chemical match using the InChIKey GDVRVPIXWXOKQO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GDVRVPIXWXOKQO
SynPHARM 81554 (in complex with Rho associated coiled-coil containing protein kinase 1)
UniChem Compound Search for chemical match using the InChIKey GDVRVPIXWXOKQO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GDVRVPIXWXOKQO-UHFFFAOYSA-N