AM 095 - Moligand™, ≥98% , Antagonist of LPA 1 receptor, CAS No.1228690-36-5, Antagonist of LPA 1 receptor

CAS: 1228690-36-5 Cat. No.: A413560 Molecular Weight: 456.49

GRADE & PURITY Moligand™, ≥98%

Synonyms

[1,1'-Biphenyl]-4acetic acid,4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl]- | 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid | GTPL6988 | 1228690-36-5 | AC-35875 | CYCLOPENTASILOXAN

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

AM 095 AM095 is an antagonist of the LPA type 1 receptor with IC50 values of 0.98 and 0.73 μM for recombinant human and mouse LPA1, respectively.

Targets

LPA1 receptor

In vitro

AM095 is a potent LPA1 receptor antagonist because it inhibited GTPγS binding to Chinese hamster ovary (CHO) cell membranes overexpressing recombinant human or mouse LPA1 with IC50 values of 0.98 and 0.73 μM, respectively, and exhibited no LPA1 agonism. In functional assays, AM095 inhibited LPA-driven chemotaxis of CHO cells overexpressing mouse LPA1 (IC50=778 nM) and human A2058 melanoma cells (IC50=233 nM).

In vivo

AM095 has high oral bioavailability and a moderate half-life and is well tolerated at the doses tested in rats and dogs after oral and intravenous dosing. It dose-dependently reduceS LPA-stimulated histamine release, attenuated bleomycin-induced increases in collagen, protein, and inflammatory cell infiltration in bronchalveolar lavage fluid, and decreases kidney fibrosis in a mouse unilateral ureteral obstruction model. Despite its antifibrotic activity, AM095 has no effect on normal wound healing after incisional and excisional wounding in rats.

Specifications

Synonyms

[1, 1'-Biphenyl]-4acetic acid, 4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl]- | 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1, 2-oxazol-5-yl]phenyl]phenyl]acetic acid | GTPL6988 | 1228690-36-5 | AC-35875 | CYCLOPENTASILOXAN

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

AM095 is an antagonist of the LPA type 1 receptor with IC50 values of 0.98 and 0.73 μM for recombinant human and mouse LPA1, respectively.

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

Antagonist of LPA 1 receptor

Purity

≥98%

Product Properties

• ALogP: 5.284
• hba_count: 5
• HBD Count: 1
• Rotatable Bond: 8

Names and Identifiers

• Pubchem Sid: 488201268
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201268
• Canonical Smiles: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)O
• IUPAC Name: 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
• InChIKey: LNDDRUPAICPXIN-GOSISDBHSA-N
• INCHI: 1S/C27H24N2O5/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31)/t18-/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)CC(=O)O
• Molecular Weight: 456.49
• Reaxy-Rn: 20454416
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20454416&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 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 - Azole - Isoxazole - Heteroaromatic compound - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - 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 (2 Activities)

Discover Target: LPAR1

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

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

LPAR2 Tchem Lysophosphatidic acid receptor Edg-4 (418 Activities)

Discover Target: LPAR2

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

LPAR3 Tchem Lysophosphatidic acid receptor Edg-7 (471 Activities)

Discover Target: LPAR3

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

ENPP2 Tchem Autotaxin (2645 Activities)

Discover Target: ENPP2

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

LPAR4 Tchem Lysophosphatidic acid receptor 4 (71 Activities)

Discover Target: LPAR4

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

LPAR5 Tchem Lysophosphatidic acid receptor 5 (213 Activities)

Discover Target: LPAR5

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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: 91 mg/mL (199.34 mM); Ethanol: 3 mg/mL (6.57 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 91
• DMSO(mM) Max Solubility: 199.347192709588
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 456.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 456.169 Da
• Monoisotopic Mass: 456.169 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 666.000
• 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