Details of the Drug

General Information of Drug (ID: DM6VP9U)

• Drug Name: Nemifitide
• Synonyms: SCHEMBL678511; AC1L42N3

Indication

Disease Entry	ICD 11	Status	REF
Major depressive disorder	6A70.3	Discontinued in Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 694.8
  Logarithm of the Partition Coefficient (xlogp); -1.6
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C33H43FN10O6
  IUPAC Name: (2S,4R)-1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
  Canonical SMILES: C1[C@H](CN([C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)C(=O)[C@H](CC4=CC=C(C=C4)F)N)O
  InChI: InChI=1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)32(50)44-17-21(45)14-27(44)31(49)43-25(6-3-11-39-33(37)38)30(48)41-16-28(46)42-26(29(36)47)13-19-15-40-24-5-2-1-4-22(19)24/h1-2,4-5,7-10,15,21,23,25-27,40,45H,3,6,11-14,16-17,35H2,(H2,36,47)(H,41,48)(H,42,46)(H,43,49)(H4,37,38,39)/t21-,23+,25+,26+,27+/m1/s1
  InChIKey: SGXPTOACEHQGHL-RCNLLYRESA-N
• Cross-matching ID:
  PubChem CID: 6918348
  CAS Number: 173240-15-8
  TTD ID: D07GLF
  INTEDE ID: DR1784

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2D6 (CYP2D6)	DECB0K3	CP2D6_HUMAN	Substrate	[2]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[2]
Cytochrome P450 1A2 (CYP1A2)	DEJGDUW	CP1A2_HUMAN	Substrate	[2]

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800008884)
• [2] Antidepressants: Past, Present and Future. Edited by Sheldon H. Preskorn Christina Y. Stanga John P. Feighner Ruth Ross. Page: 574.