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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.