ID: ALA482506

Max Phase: Preclinical

Molecular Formula: C17H33O7PS

Molecular Weight: 412.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC(=O)CCCCCC

Standard InChI:  InChI=1S/C17H33O7PS/c1-3-5-7-9-11-16(18)22-13-15(14-23-25(20,21)26)24-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,26)/t15-/m1/s1

Standard InChI Key:  KKEVRMGORZIWCG-OAHLLOKOSA-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: 412.49

Molecular Weight (Monoisotopic): 412.1685

AlogP: 3.61

#Rotatable Bonds: 16

Polar Surface Area: 102.29

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.86

CX Basic pKa:

CX LogP: 4.77

CX LogD: 1.27

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.23

Np Likeness Score: 0.83

References

1. Fells JI, Tsukahara R, Fujiwara Y, Liu J, Perygin DH, Osborne DA, Tigyi G, Parrill AL..  (2008)  Identification of non-lipid LPA3 antagonists by virtual screening.,  16  (11): [PMID:18467108] [10.1016/j.bmc.2008.04.035]

Source

Source(1):

• Scientific Literature