ID: ALA215854

Max Phase: Preclinical

Molecular Formula: C22H43O5P

Molecular Weight: 418.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)OCC1CCP(=O)(O)O1

Standard InChI:  InChI=1S/C22H43O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-20-21-18-19-28(24,25)27-21/h21H,2-20H2,1H3,(H,24,25)

Standard InChI Key:  RECPERJVACZKAR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 418.56

Molecular Weight (Monoisotopic): 418.2848

AlogP: 6.77

#Rotatable Bonds: 18

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.36

CX Basic pKa:

CX LogP: 6.00

CX LogD: 3.69

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.15

Np Likeness Score: 0.57

References

1. Xu Y, Jiang G, Tsukahara R, Fujiwara Y, Tigyi G, Prestwich GD..  (2006)  Phosphonothioate and fluoromethylene phosphonate analogues of cyclic phosphatidic acid: Novel antagonists of lysophosphatidic acid receptors.,  49  (17): [PMID:16913720] [10.1021/jm060351+]

Source

Source(1):

• Scientific Literature