ataciguat   Click here for help

GtoPdb Ligand ID: 5141

Compound class: Synthetic organic
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 166.88
Molecular weight 574.98
XLogP 2.73
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Clc1ccc(c(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1)NS(=O)(=O)c1ccc(s1)Cl
Isomeric SMILES Clc1ccc(c(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1)NS(=O)(=O)c1ccc(s1)Cl
InChI InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8301 ataciguat
Database Links Click here for help
CAS Registry No. 254877-67-3
ChEMBL Ligand CHEMBL2107729
GtoPdb PubChem SID 178101833
PubChem CID 213037
Search Google for chemical match using the InChIKey PQHLRGARXNPFCF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PQHLRGARXNPFCF
Search PubMed clinical trials ataciguat
Search PubMed titles ataciguat
Search PubMed titles/abstracts ataciguat
UniChem Compound Search for chemical match using the InChIKey PQHLRGARXNPFCF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PQHLRGARXNPFCF-UHFFFAOYSA-N