Details of the Drug

General Information of Drug (ID: DM629TD)

Drug Name
NS5818
Synonyms NS-5818
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 496.3
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H19Cl2N7O2
IUPAC Name
4-[4-[(3,5-dichlorophenyl)carbamoylamino]-2-(2H-tetrazol-5-yl)phenyl]-N,N-dimethylbenzamide
Canonical SMILES
CN(C)C(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C4=NNN=N4
InChI
InChI=1S/C23H19Cl2N7O2/c1-32(2)22(33)14-5-3-13(4-6-14)19-8-7-17(12-20(19)21-28-30-31-29-21)26-23(34)27-18-10-15(24)9-16(25)11-18/h3-12H,1-2H3,(H2,26,27,34)(H,28,29,30,31)
InChIKey
FQIPXFVYNAMLDB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
69453339
TTD ID
D00UTF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Chloride channel protein 7 (ClC-7) TTST1AJ CLCN7_HUMAN Blocker (channel blocker) [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: 4275).
2 The G215R mutation in the Cl-/H+-antiporter ClC-7 found in ADO II osteopetrosis does not abolish function but causes a severe trafficking defect. PLoS One. 2010 Sep 7;5(9):e12585.