Details of the Drug

General Information of Drug (ID: DMV1OR0)

• Drug Name: US9694002, 495
• Synonyms: SCHEMBL16770932; BDBM71464; US9694002, 495
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 569.5
  Topological Polar Surface Area (xlogp); 6.2
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C27H31Cl2FN2O4S
  IUPAC Name: 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide
  Canonical SMILES: CC(C)(C1=CC(=CC(=C1)Cl)Cl)N2CCC[C@H](C2)OC3=CC(=C(C=C3C4CC4)C(=O)NS(=O)(=O)C5CC5)F
  InChI: InChI=1S/C27H31Cl2FN2O4S/c1-27(2,17-10-18(28)12-19(29)11-17)32-9-3-4-20(15-32)36-25-14-24(30)23(13-22(25)16-5-6-16)26(33)31-37(34,35)21-7-8-21/h10-14,16,20-21H,3-9,15H2,1-2H3,(H,31,33)/t20-/m1/s1
  InChIKey: OCNOGKDYKRVBCZ-HXUWFJFHSA-N
• Cross-matching ID:
  PubChem CID: 91799679
  TTD ID: D05EMC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
SCN1A messenger RNA (SCN1A mRNA)	TTANOZH	SCN1A_HUMAN	Inhibitor	[1]

References

• [1] Substituted benzamides and methods of use thereof. US9694002.
• [2] 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. (Target id: 578).