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Details

Stereochemistry ABSOLUTE
Molecular Formula C35H41N5O6
Molecular Weight 627.7299
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HMR-1031

SMILES

CC(C)C[C@H](N1C(=O)N(CC2=CC=C(NC(=O)NC3=CC=CC=C3C)C=C2)C(C)(C)C1=O)C(=O)N[C@@H](CC(O)=O)C4=CC=CC=C4

InChI

InChIKey=OPZVCXYTOHAOHN-VMPREFPWSA-N
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

HIDE SMILES / InChI
Molecular Formula C35H41N5O6
Molecular Weight 627.7299
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Description

HMR 1031 is a potent and specific antagonist of the integrin VLA-4 (alpha4beta1) binding to vascular cell adhesion molecule-1 (VCAM-1) and fibronectin. HMR 1031 is an inhaled drug being developed for the treatment of asthma using an Ultrahaler dry-powder inhalation device. The interaction of VLA-4 with VCAM-1 is involved in the extravasations, activation, and extravascular survival of mononuclear leukocyte and eosinophil cell types at sites of airway inflammation. Thus, the VLA-4 antagonist, HMR 1031, has potential as an anti-inflammatory agent.

Originator

Approval Year

Unknown
149124
Targets

Targets

Primary TargetPharmacologyConditionPotency
Antagonist
2849
Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
Primary
Phase I
438
Unknown

Approved Use

Unknown
Primary
Phase II
1147
Unknown

Approved Use

Unknown
Cmax

Cmax

ValueDoseCo-administeredAnalytePopulation
2.25 ng/mL
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/14999362/
3 mg single, respiratory
dose: 3 mg
route of administration: Respiratory
experiment type: SINGLE
co-administered:
HMR 1031 plasma
Homo sapiens
population: HEALTHY
age: ADULT
sex: MALE
food status: UNKNOWN
4.26 ng/mL
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/14999362/
3 mg single, respiratory
dose: 3 mg
route of administration: Respiratory
experiment type: SINGLE
co-administered:
HMR 1031 plasma
Homo sapiens
population: HEALTHY
age: ADULT
sex: MALE
food status: UNKNOWN
AUC

AUC

ValueDoseCo-administeredAnalytePopulation
11.18 ng × h/mL
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/14999362/
3 mg single, respiratory
dose: 3 mg
route of administration: Respiratory
experiment type: SINGLE
co-administered:
HMR 1031 plasma
Homo sapiens
population: HEALTHY
age: ADULT
sex: MALE
food status: UNKNOWN
16.43 ng × h/mL
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/14999362/
3 mg single, respiratory
dose: 3 mg
route of administration: Respiratory
experiment type: SINGLE
co-administered:
HMR 1031 plasma
Homo sapiens
population: HEALTHY
age: ADULT
sex: MALE
food status: UNKNOWN
T1/2

T1/2

ValueDoseCo-administeredAnalytePopulation
2.39 h
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/14999362/
3 mg single, respiratory
dose: 3 mg
route of administration: Respiratory
experiment type: SINGLE
co-administered:
HMR 1031 plasma
Homo sapiens
population: HEALTHY
age: ADULT
sex: MALE
food status: UNKNOWN
2.34 h
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/14999362/
3 mg single, respiratory
dose: 3 mg
route of administration: Respiratory
experiment type: SINGLE
co-administered:
HMR 1031 plasma
Homo sapiens
population: HEALTHY
age: ADULT
sex: MALE
food status: UNKNOWN
Doses

Doses

DosePopulationAdverse events​
3 mg single, respiratory
Studied dose
Dose: 3 mg
Route: respiratory
Route: single
Dose: 3 mg
Sources:
https://pubmed.ncbi.nlm.nih.gov/14999362
healthy
Health Status: healthy
Sex: M
Food Status: UNKNOWN
Sources:
https://pubmed.ncbi.nlm.nih.gov/14999362
Other AEs: Coughing, lymphadenopathy...
Other AEs:
Coughing (mild, 1 pt)
lymphadenopathy (mild, 1 pt)
Upper respiratory tract infection (1 pt)
Sources:
https://pubmed.ncbi.nlm.nih.gov/14999362
AEs

AEs

AESignificanceDosePopulation
Upper respiratory tract infection 1 pt
3 mg single, respiratory
Studied dose
Dose: 3 mg
Route: respiratory
Route: single
Dose: 3 mg
Sources:
https://pubmed.ncbi.nlm.nih.gov/14999362
healthy
Health Status: healthy
Sex: M
Food Status: UNKNOWN
Sources:
https://pubmed.ncbi.nlm.nih.gov/14999362
Coughing mild, 1 pt
3 mg single, respiratory
Studied dose
Dose: 3 mg
Route: respiratory
Route: single
Dose: 3 mg
Sources:
https://pubmed.ncbi.nlm.nih.gov/14999362
healthy
Health Status: healthy
Sex: M
Food Status: UNKNOWN
Sources:
https://pubmed.ncbi.nlm.nih.gov/14999362
lymphadenopathy mild, 1 pt
3 mg single, respiratory
Studied dose
Dose: 3 mg
Route: respiratory
Route: single
Dose: 3 mg
Sources:
https://pubmed.ncbi.nlm.nih.gov/14999362
healthy
Health Status: healthy
Sex: M
Food Status: UNKNOWN
Sources:
https://pubmed.ncbi.nlm.nih.gov/14999362
Overview

Overview

CYP3A4CYP2C9CYP2D6hERG
inhibitor
2252
inhibitor
2438
inhibitor
2507

OverviewOther

Other InhibitorOther SubstrateOther Inducer
P-gp
1741
Drug as perpetrator​

Drug as perpetrator​

TargetModalityActivityMetaboliteClinical evidence
CYP2C9
2497
 inconclusive [IC50 26.837 uM]
CYP2D6
2546
 no
P-gp
1932
 no
CYP3A4
2633
 yes [IC50 21.3174 uM]
Sourcing

Sourcing

Vendor/AggregatorIDURL
Axon MedChem
1616
https://www.axonmedchem.com/product/1616
eMolecules
300548053
https://orderbb.emolecules.com/search/#?query=300548053
eMolecules
36367187
https://orderbb.emolecules.com/search/#?query=36367187
eMolecules
36730012
https://orderbb.emolecules.com/search/#?query=36730012
MolPort
MolPort-042-665-724
https://www.molport.com/shop/molecule-link/MolPort-042-665-724
PubMed

PubMed

TitleDatePubMed
Effect of a very late antigen-4 receptor antagonist on allergen-induced airway responses and inflammation in asthma.
2005-08
Effect of food on pharmacokinetics of an inhaled drug: a case study with a VLA-4 antagonist, HMR1031.
2003-12
Patents

Patents

EP0918059
1
US2003154499
1
US2010120731
1
US2010130517
1
US2011046097
1
US6902927
1

Sample Use Guides

In Vivo Use Guide
HMR 1031 (3 mg) is delivered by the Ultrahaler and the Pari LC Star nebulizer
Route of Administration: Respiratory
In Vitro Use Guide
Unknown
Substance Class Chemical
Created
by admin
on Tue Apr 01 21:58:42 GMT 2025
Edited
by admin
on Tue Apr 01 21:58:42 GMT 2025
Record UNII
RNM7WQO98Y
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
MDL 819,767
Preferred Name English
HMR-1031
Code English
MDL-819767
Code English
BENZENEPROPANOIC ACID, .BETA.-(((2S)-2-(4,4-DIMETHYL-3-((4-((((2-METHYLPHENYL)AMINO)CARBONYL)AMINO)PHENYL)METHYL)-2,5-DIOXO-1-IMIDAZOLIDINYL)-4-METHYL-1-OXOPENTYL)AMINO)-, (.BETA.S)-
Systematic Name English
(.BETA.S)-.BETA.-(((2S)-2-(4,4-DIMETHYL-3-((4-((((2-METHYLPHENYL)AMINO)CARBONYL)AMINO)PHENYL)METHYL)-2,5-DIOXO-1-IMIDAZOLIDINYL)-4-METHYL-1-OXOPENTYL)AMINO)BENZENEPROPANOIC ACID
Systematic Name English
Code System Code Type Description
PUBCHEM
9809368
Created by admin on Tue Apr 01 21:58:42 GMT 2025 , Edited by admin on Tue Apr 01 21:58:42 GMT 2025
PRIMARY
CAS
479203-71-9
Created by admin on Tue Apr 01 21:58:42 GMT 2025 , Edited by admin on Tue Apr 01 21:58:42 GMT 2025
PRIMARY
FDA UNII
RNM7WQO98Y
Created by admin on Tue Apr 01 21:58:42 GMT 2025 , Edited by admin on Tue Apr 01 21:58:42 GMT 2025
PRIMARY
Related Record Type Details
Structure of HMR-1031
ACTIVE MOIETY
NIH
NCATS
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