Details of the Drug

General Information of Drug (ID: DMHMV6E)

Drug Name
BMS-986020
Synonyms
GQBRZBHEPUQRPL-LJQANCHMSA-N; 1257213-50-5; AP-3152 free acid; UNII-38CTP01B4L; 38CTP01B4L; SCHEMBL344742; GTPL9498; EX-A866; MolPort-044-616-249; ZINC113624125; AKOS030631907; CS-5844; AS-35060; HY-100619; FT-0700148; J-690107; Cyclopropanecarboxylic acid, 1-(4'-(3-methyl-4-((((1R)-1-phenylethoxy)carbonyl)amino)-5-isoxazolyl)(1,1'-biphenyl)-4-yl)-; 1-{4'-[3-Methyl-4-((R)-1-phenyl-ethoxycarbonylamino)-isoxazol-5-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid; 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonyl
Indication
Disease Entry ICD 11 Status REF
Scleroderma 4A42 Phase 2 [1]
Psoriasis vulgaris EA90 Phase 1 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 482.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H26N2O5
IUPAC Name
1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
Canonical SMILES
CC1=NOC(=C1NC(=O)O[C@H](C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O
InChI
InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1
InChIKey
GQBRZBHEPUQRPL-LJQANCHMSA-N
Cross-matching ID
PubChem CID
49792850
CAS Number
1257213-50-5
UNII
38CTP01B4L
DrugBank ID
DB14948
TTD ID
D0D6ZW
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysophosphatidic acid receptor 1 (LPAR1) TTQ6S1K LPAR1_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Scleroderma
ICD Disease Classification 4A42
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Lysophosphatidic acid receptor 1 (LPAR1) DTT LPAR1 6.48E-01 -0.04 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02588625) A Double-Blinded Study to Evaluate the Safety, Tolerability, and Efficacy of BMS-986020 Versus Placebo in Diffuse Cutaneous Systemic Sclerosis (dcSSc). U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)