Details of the Drug

General Information of Drug (ID: DMMKUOZ)

• Drug Name: VCH-286

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Phase 1	[1]

• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 600.8
  Logarithm of the Partition Coefficient (xlogp); 5
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C34H50F2N4O3
  IUPAC Name: 4,4-difluoro-N-[(1S)-3-[(1S,5R)-1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
  Canonical SMILES: CC(C)N1C(=O)N(CC12C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)CC6CCOCC6
  InChI: InChI=1S/C34H50F2N4O3/c1-24(2)40-32(42)38(22-25-13-18-43-19-14-25)23-33(40)20-28-8-9-29(21-33)39(28)17-12-30(26-6-4-3-5-7-26)37-31(41)27-10-15-34(35,36)16-11-27/h3-7,24-25,27-30H,8-23H2,1-2H3,(H,37,41)/t28-,29+,30-,33?/m0/s1
  InChIKey: YZGXEGUSPLSQOJ-VUQZBIHUSA-N
• Cross-matching ID:
  PubChem CID: 124582705
  TTD ID: D09XXH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 5 (CCR5)	TT2CEJG	CCR5_HUMAN	Antagonist	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Human immunodeficiency virus infection
• ICD Disease Classification: 1C62

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-C chemokine receptor type 5 (CCR5)	DTT	CCR5	9.30E-01	-0.08	-0.11

References

• [1] The Continuing Evolution of HIV-1 Therapy: Identification and Development of Novel Antiretroviral Agents Targeting Viral and Cellular Targets. Mol Biol Int. 2012;2012:401965.