Details of the Drug

General Information of Drug (ID: DM695QT)

• Drug Name: HMR-1031
• Synonyms: MDL-819767; 3(S)-[2(S)-[4,4-Dimethyl-3-[4-[3-(2-methylphenyl)ureido]benzyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoylamino]-3-phenylpropionic acid

Indication

Disease Entry	ICD 11	Status	REF
Arthritis	FA20	Phase 1	[1]

• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 627.7
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C35H41N5O6
  IUPAC Name: (3S)-3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
  Canonical SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CN3C(=O)N(C(=O)C3(C)C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C4=CC=CC=C4
  InChI: InChI=1S/C35H41N5O6/c1-22(2)19-29(31(43)37-28(20-30(41)42)25-12-7-6-8-13-25)40-32(44)35(4,5)39(34(40)46)21-24-15-17-26(18-16-24)36-33(45)38-27-14-10-9-11-23(27)3/h6-18,22,28-29H,19-21H2,1-5H3,(H,37,43)(H,41,42)(H2,36,38,45)/t28-,29-/m0/s1
  InChIKey: OPZVCXYTOHAOHN-VMPREFPWSA-N
• Cross-matching ID:
  PubChem CID: 9809368
  CAS Number: 479203-71-9
  TTD ID: D0L3DC
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin alpha-4/beta-1 (ITGA4/B1)	TT6S84X	ITA4_HUMAN-ITB1_HUMAN	Modulator	[1]

References

• [1] Pharmacoscintigraphic comparison of HMR 1031, a VLA-4 antagonist, in healthy volunteers following delivery via a nebulizer and a dry powder inhaler. Am J Ther. 2004 Mar-Apr;11(2):103-13.