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

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

Alternative Forms

1. Parent:

   

   ALA33440

   8-(Hydroxy-octyloxy-phosphoryl)-naphthalene-2-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.38

Molecular Weight (Monoisotopic): 364.1440

AlogP: 4.73

#Rotatable Bonds: 10

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.26

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: -0.97

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.47

Np 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]

Source

Source(1):

• Scientific Literature