8-(2,2,2-Trifluoro-acetyl)-naphthalene-2-carboxylic acid

ID: ALA33408

Chembl Id: CHEMBL33408

PubChem CID: 44280640

Max Phase: Preclinical

Molecular Formula: C13H7F3O3

Molecular Weight: 268.19

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2cccc(C(=O)C(F)(F)F)c2c1

Standard InChI:  InChI=1S/C13H7F3O3/c14-13(15,16)11(17)9-3-1-2-7-4-5-8(12(18)19)6-10(7)9/h1-6H,(H,18,19)

Standard InChI Key:  ASJPCQMGGRJUPD-UHFFFAOYSA-N

Associated Targets(Human)

PLA2G2D Tchem Group IID secretory phospholipase A2 (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLA2G4A Tchem Cytosolic phospholipase A2 (785 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 268.19Molecular Weight (Monoisotopic): 268.0347AlogP: 3.28#Rotatable Bonds: 2
Polar Surface Area: 54.37Molecular Species: ACIDHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.98CX Basic pKa: CX LogP: 3.31CX LogD: 0.14
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.85Np Likeness Score: -0.50

References

1. Garigipati RS, Seibel G, Mayer RJ, Bolognese B, McCord M, Marshall LA, Adams JL.  (1997)  Novel frameworks for trifluoromethyl ketone and phosphonate tsa inhibitors of type II PLA2,  (11): [10.1016/S0960-894X(97)00246-1]

Source