compound 24 [PMID: 23374867]   Click here for help

GtoPdb Ligand ID: 6419

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 100.94
Molecular weight 431.18
XLogP 4.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCc1cccc(n1)c1c(snc1c1ccc2c(c1)cn(n2)C)NC(=O)C1CC1C
Isomeric SMILES CCCc1cccc(n1)c1c(snc1c1ccc2c(c1)cn(n2)C)NC(=O)[C@@H]1C[C@H]1C
InChI InChI=1S/C24H25N5OS/c1-4-6-17-7-5-8-20(25-17)21-22(15-9-10-19-16(12-15)13-29(3)27-19)28-31-24(21)26-23(30)18-11-14(18)2/h5,7-10,12-14,18H,4,6,11H2,1-3H3,(H,26,30)/t14-,18-/m1/s1
InChI Key DMJNZMXZSQWBRT-RDTXWAMCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2R)-2-methyl-N-[3-(2-methylindazol-5-yl)-4-(6-propylpyridin-2-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL2334980
GtoPdb PubChem SID 178103035
PubChem CID 71559428
Search Google for chemical match using the InChIKey DMJNZMXZSQWBRT-RDTXWAMCSA-N
Search Google for chemicals with the same backbone DMJNZMXZSQWBRT
UniChem Compound Search for chemical match using the InChIKey DMJNZMXZSQWBRT-RDTXWAMCSA-N
UniChem Connectivity Search for chemical match using the InChIKey DMJNZMXZSQWBRT-RDTXWAMCSA-N