Ecopladib (PLA 725) - Moligand™,≥95% , CAS No.381683-92-7

CAS: 381683-92-7 Cat. No.: E651115 Molecular Weight: 748.11 PubChem CID: 204106

GRADE & PURITY Moligand™, ≥95%

Synonyms

Ecopladib | BDBM50205515 | PLA-725 | ECOPLADIB [INN] | DTXSID70191555 | Benzoic acid, 4-(2-(5-chloro-2-(2-((((3,4-dichlorophenyl)methyl)sulfonyl)amino)ethyl)-1-(diphenylmethyl)-1H-indol-3-yl)ethoxy) | Benzoic acid, 4-(2-(5-chloro-2-(2-((((3,4-dichlorophen

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ecopladib inhibits cPLA2α in the PAPE liposome assay at 73% at a concentration of 37 nM, while it inhibits sPLA2 at 16% at 1 μM. Ecopladib inhibits the production of prostaglandins (PGF2α) and leukotrienes (LTB4 and LTC4/D4/E4) with comparable IC 50 s of 20−30 nM. Ecopladib is inactive against COX-1 and COX-2 at 20 μM, which is nearly 100 times the IC 50 in the MC-9 cells. Ecopladib inhibit 12- and 15-HETE, which are derived from arachidonic acid via the 12- and 15-lipoxygenase pathways and the IC 50 s are ∼0.3 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

Synonyms

Ecopladib | BDBM50205515 | PLA-725 | ECOPLADIB [INN] | DTXSID70191555 | Benzoic acid, 4-(2-(5-chloro-2-(2-((((3, 4-dichlorophenyl)methyl)sulfonyl)amino)ethyl)-1-(diphenylmethyl)-1H-indol-3-yl)ethoxy) | Benzoic acid, 4-(2-(5-chloro-2-(2-((((3, 4-dichlorophen

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Ecopladib is a sub-micromolar inhibitor of cytosolic phospholipase A2α (cPLA2α) , with IC 50 s of 0.15 μM and 0.11 μM in the GLU micelle and rat whole blood assays, 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

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=C(C=C(C=C4)Cl)C(=C3CCNS(=O)(=O)CC5=CC(=C(C=C5)Cl)Cl)CCOC6=CC=C(C=C6)C(=O)O
• IUPAC Name: 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
• InChIKey: FMMCHWHNSUBYAV-UHFFFAOYSA-N
• INCHI: 1S/C39H33Cl3N2O5S/c40-30-14-18-36-33(24-30)32(20-22-49-31-15-12-29(13-16-31)39(45)46)37(19-21-43-50(47,48)25-26-11-17-34(41)35(42)23-26)44(36)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-18,23-24,38,43H,19-22,25H2,(H,45,46)
• Isomeric SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=C(C=C(C=C4)Cl)C(=C3CCNS(=O)(=O)CC5=CC(=C(C=C5)Cl)Cl)CCOC6=CC=C(C=C6)C(=O)O
• Alternate CAS: 381683-92-7
• PubChem CID: 204106
• MeSH Entry Terms: 4-(2-(5-chloro-2-(2-(((3,4-dichlorobenzyl)sulfonyl)amino)ethyl)-1-(diphenylmethyl)-1H-indol-3-yl)ethoxy)benzoic acid;ecopladib
• Molecular Weight: 748.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: 3-alkylindoles N-alkylindoles Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Dichlorobenzenes Alkyl aryl ethers Substituted pyrroles Organosulfonamides Organic sulfonamides Aryl chlorides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - N-alkylindole - 3-alkylindole - Benzoic acid or derivatives - Benzoic acid - Indole - Indole or derivatives - Phenoxy compound - Benzoyl - 1,2-dichlorobenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Organosulfonic acid amide - Organic sulfonic acid amide - Substituted pyrrole - Aryl halide - Aryl chloride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organopnictogen compound - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

PLA2G4A Tchem Cytosolic phospholipase A2 (3 Activities)

Discover Target: PLA2G4A

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

PLA2G4C Tchem Cytosolic phospholipase A2 gamma (9 Activities)

Discover Target: PLA2G4C

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

PLA2G4A Tchem Cytosolic phospholipase A2 (785 Activities)

Discover Target: PLA2G4A

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

PLA2G4B Tchem Phospholipase A2 group 1VB (71 Activities)

Discover Target: PLA2G4B

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

MC9 (107 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 748.100 g/mol
• XLogP3: 9.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 746.118 Da
• Monoisotopic Mass: 746.118 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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