ID: ALA2335049

Max Phase: Preclinical

Molecular Formula: C20H42NaO5PS

Molecular Weight: 426.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]

Standard InChI:  InChI=1S/C20H43O5PS.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-20(18-23-2)19-25-26(21,22)27;/h20H,3-19H2,1-2H3,(H2,21,22,27);/q;+1/p-1

Standard InChI Key:  QZHWXBYUIWJGDD-UHFFFAOYSA-M

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: 426.60

Molecular Weight (Monoisotopic): 426.2569

AlogP: 5.73

#Rotatable Bonds: 21

Polar Surface Area: 68.15

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.18

CX Basic pKa:

CX LogP: 6.87

CX LogD: 3.67

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.18

Np Likeness Score: 0.56

References

1. Jiang G, Inoue A, Aoki J, Prestwich GD..  (2013)  Phosphorothioate analogs of sn-2 radyl lysophosphatidic acid (LPA): metabolically stabilized LPA receptor agonists.,  23  (6): [PMID:23395664] [10.1016/j.bmcl.2013.01.002]

Source

Source(1):

• Scientific Literature