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)

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: 364.38Molecular Weight (Monoisotopic): 364.1440AlogP: 4.73#Rotatable Bonds: 10
Polar 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: -0.97
Aromatic 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,  (11): [10.1016/S0960-894X(97)00246-1]

Source