Details of the Drug

General Information of Drug (ID: DM35KDA)

Drug Name
Ataciguat
Synonyms
Ataciguat [INN]; HMR 1766; HMR-1766; 5-Chloro-2-((5-chloro-2-thienyl)sulfonylamino)-N-(4-(morpholin-4-ylsulfonyl)phenyl)benzamide; 5-Chloro-2-(5-chlorothiophene-2-sulfonylamino)-N-(4-(morpholine-4-sulfonyl)phenyl)benzamide; 5-chloro-2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
Indication
Disease Entry ICD 11 Status REF
Neuropathic pain 8E43.0 Phase 2 [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 576.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C21H19Cl2N3O6S3
IUPAC Name
5-chloro-2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
Canonical SMILES
C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)Cl)NS(=O)(=O)C4=CC=C(S4)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)
InChIKey
PQHLRGARXNPFCF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
213037
CAS Number
254877-67-3
UNII
QP166M390Q
DrugBank ID
DB12805
TTD ID
D0C2ZL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Atrial natriuretic peptide receptor A (NPR1) TTJME02 ANPRA_HUMAN Activator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5141).
2 Pharma & Vaccines. Product Development Pipeline. April 29 2009.