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

ID: ALA34162

Chembl Id: CHEMBL34162

PubChem CID: 44280638

Max Phase: Preclinical

Molecular Formula: C29H45O5P

Molecular Weight: 504.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCOP(=O)(O)c1cccc2ccc(C(=O)O)cc12

Standard InChI:  InChI=1S/C29H45O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-34-35(32,33)28-20-18-19-25-21-22-26(29(30)31)24-27(25)28/h18-22,24H,2-17,23H2,1H3,(H,30,31)(H,32,33)

Standard InChI Key:  MOEYQGVKJRPGLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA34162

   8-(Hydroxy-octadecyloxy-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: 504.65

Molecular Weight (Monoisotopic): 504.3005

AlogP: 8.63

#Rotatable Bonds: 20

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.26

CX Basic pKa: ┄

CX LogP: 8.48

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.14

Np Likeness Score: 0.09

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