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Chemical structure of HMR 1031

GB40231

HMR 1031

Also known as (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

Potent and specific integrin α4β1 or very late antigen 4 (VLA-4) receptor antagonist binding to vascular cell adhesion molecule-1 (VCAM-1) and fibronectin; HMR1031 is a potential inhaled drug for the treatment of asthma

ChemicalCAS479203-71-9MW627.73FormulaC35H41N5O6
CAS number
479203-71-9
Molecular weight
627.73
Formula
C35H41N5O6
InChIKey
OPZVCXYTOHAOHN-VMPREFPWSA-N
Catalogue number
GB40231
Brand
GLPBIO
Computed properties PubChem CID 9809368 · XLogP 4.4 · TPSA 148 Ų · H-bond donors 4
XLogP
4.4
TPSA
148 Ų
H-bond donors
4
H-bond acceptors
6
Rotatable bonds
12
Heavy atoms
46

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

Computed descriptors from PubChem (CID 9809368), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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