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8-(Hydroxy-octyloxy-phosphoryl)-naphthalene-2-carboxylic acid ID: ALA33440
Chembl Id: CHEMBL33440
PubChem CID: 44280639
Max Phase: Preclinical
Molecular Formula: C19H25O5P
Molecular Weight: 364.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCOP(=O)(O)c1cccc2ccc(C(=O)O)cc12
Standard InChI: InChI=1S/C19H25O5P/c1-2-3-4-5-6-7-13-24-25(22,23)18-10-8-9-15-11-12-16(19(20)21)14-17(15)18/h8-12,14H,2-7,13H2,1H3,(H,20,21)(H,22,23)
Standard InChI Key: NXHSZSSEOHEZNV-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 364.38Molecular Weight (Monoisotopic): 364.1440AlogP: 4.73#Rotatable Bonds: 10Polar Surface Area: 83.83Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.26CX Basic pKa: ┄CX LogP: 4.52CX LogD: -0.97Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.47Np Likeness Score: 0.13
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, 7 (11): [10.1016/S0960-894X(97)00246-1 ]