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]
Structure
3D MOL 2D MOL
#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

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.