BMS-986020 - Moligand™, ≥99% , Lysophosphatidic acid receptor Edg-2 antagonist, CAS No.1257213-50-5, Lysophosphatidic acid receptor Edg-2 antagonist

CAS: 1257213-50-5 Cat. No.: B413030 Molecular Weight: 482.53

GRADE & PURITY Moligand™, ≥99%

Synonyms

1257213-50-5 | BCP19107 | 1-{4'-[3-methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-oxazol-5-yl]-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid | AMERICAN CYANAMIDE-47031 | AP-3152 free acid | Azacyclotridecan-2-one, (E)- | GQBRZBHEPUQRPL-LJQANCHM

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

BMS-986020 BMS-986020 (AM152, AP-3152 free acid) is a potent and selective antagonist of lysophosphatidic acid receptor 1 (LPA1) . BMS-986020 inhibits bile acid and phospholipid transporters with IC50 of 4.8 μM, 6.2 μM, and 7.5 μM for BSEP, MRP4, and MDR3, respectively. BMS-986020 has the potential for the treatment of idiopathic pulmonary fibrosis (IPF).

Targets

LPA1 ; BSEP (Cell-free assay); MRP4 (Cell-free assay); MDR3 (Cell-free assay) ; 4.8 μM; 6.2 μM; 7.5 μM

Specifications

Synonyms

1257213-50-5 | BCP19107 | 1-{4'-[3-methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1, 2-oxazol-5-yl]-[1, 1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid | AMERICAN CYANAMIDE-47031 | AP-3152 free acid | Azacyclotridecan-2-one, (E)- | GQBRZBHEPUQRPL-LJQANCHM

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

BMS-986020 (AM152, AP-3152 free acid) is a potent and selective antagonist of lysophosphatidic acid receptor 1 (LPA1). BMS-986020 inhibits bile acid and phospholipid transporters with IC50 of 4.8 μM, 6.2 μM, and 7.5 μM for BSEP, MRP4, and MDR3, respective

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Lysophosphatidic acid receptor Edg-2 antagonist

Purity

≥99%

Product Properties

• ALogP: 5.3

Names and Identifiers

• Pubchem Sid: 488201431
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201431
• Canonical Smiles: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O
• IUPAC Name: 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• InChIKey: GQBRZBHEPUQRPL-LJQANCHMSA-N
• 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
• Isomeric 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
• Molecular Weight: 482.53
• Reaxy-Rn: 20925219
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20925219&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzyloxycarbonyls Cyclopropanecarboxylic acids Isoxazoles Heteroaromatic compounds Carbamate esters Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Benzyloxycarbonyl - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Azole - Heteroaromatic compound - Isoxazole - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

LPAR1 Tchem Lysophosphatidic acid receptor 1 (1 Activities)

Discover Target: LPAR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)

Discover Target: CYP2C8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LPAR1 Tchem Lysophosphatidic acid receptor Edg-2 (779 Activities)

Discover Target: LPAR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

Discover Target: CYP2B6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

Discover Target: ABCC4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCB4 Tbio Multidrug resistance protein 3 (8 Activities)

Discover Target: ABCB4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 97 mg/mL (201.02 mM); Ethanol: 97 mg/mL (201.02 mM); Water: Insoluble
• Molecular Weight: 482.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 482.184 Da
• Monoisotopic Mass: 482.184 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 764.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1