Details of the Drug

General Information of Drug (ID: DMV53PH)

• Drug Name: NIP-142
• Synonyms: NIP-142; CHEMBL1671910; NIP 142; GTPL2408; BDBM50417965; N-[(3R,4S)-4-(cyclopropylamino)-3-hydroxy-2,2-dimethyl-7-nitrochroman-6-yl]-2-(4-methoxyphenyl)acetamide

Indication

Disease Entry	ICD 11	Status	REF
Atrial fibrillation	BC81.3	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 441.5
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C23H27N3O6
  IUPAC Name: N-[(3R,4S)-4-(cyclopropylamino)-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methoxyphenyl)acetamide
  Canonical SMILES: CC1([C@@H]([C@H](C2=CC(=C(C=C2O1)[N+](=O)[O-])NC(=O)CC3=CC=C(C=C3)OC)NC4CC4)O)C
  InChI: InChI=1S/C23H27N3O6/c1-23(2)22(28)21(24-14-6-7-14)16-11-17(18(26(29)30)12-19(16)32-23)25-20(27)10-13-4-8-15(31-3)9-5-13/h4-5,8-9,11-12,14,21-22,24,28H,6-7,10H2,1-3H3,(H,25,27)/t21-,22+/m0/s1
  InChIKey: HWADWMAQVCHLHJ-FCHUYYIVSA-N
• Cross-matching ID:
  PubChem CID: 9980734
  TTD ID: D0QG6A

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated potassium channel Kv1.5 (KCNA5)	TTW0CMT	KCNA5_HUMAN	Blocker	[2]

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: 2408).
• [2] New antiarrhythmic agents for atrial fibrillation and atrial flutter. Expert Opin Emerg Drugs. 2005 May;10(2):311-22.