ID: ALA2335050

Max Phase: Preclinical

Molecular Formula: C21H44NaO5PS

Molecular Weight: 440.63

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H45O5PS.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-24-2)20-26-27(22,23)28;/h21H,3-20H2,1-2H3,(H2,22,23,28);/q;+1/p-1

Standard InChI Key:  JZDLPGVYJPWQNT-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: 440.63

Molecular Weight (Monoisotopic): 440.2725

AlogP: 6.12

#Rotatable Bonds: 22

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: 7.32

CX LogD: 4.11

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.16

Np Likeness Score: 0.54

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