ID: ALA211465

Max Phase: Preclinical

Molecular Formula: C20H39O4PS

Molecular Weight: 406.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1

Standard InChI:  InChI=1S/C20H39O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(21)23-18-19-16-17-25(22,26)24-19/h19H,2-18H2,1H3,(H,22,26)

Standard InChI Key:  HGTUZBIEGDZLRZ-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: 406.57

Molecular Weight (Monoisotopic): 406.2307

AlogP: 6.10

#Rotatable Bonds: 16

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.92

CX Basic pKa:

CX LogP: 5.98

CX LogD: 3.67

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.19

Np Likeness Score: 0.41

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