ID: ALA383362

Max Phase: Preclinical

Molecular Formula: C21H36KO6P

Molecular Weight: 416.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C/C/C=C/C/C=C/CCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]

Standard InChI:  InChI=1S/C21H37O6P.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-28(22,23)24;/h2-3,5-6,8-9,20-21H,4,7,10-19H2,1H3,(H2,22,23,24);/q;+1/p-1/b3-2+,6-5+,9-8+;

Standard InChI Key:  ZJHWIQKBTLTBHF-BJCCUALNSA-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: 416.50

Molecular Weight (Monoisotopic): 416.2328

AlogP: 5.43

#Rotatable Bonds: 16

Polar Surface Area: 85.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.24

CX Basic pKa:

CX LogP: 5.71

CX LogD: 2.19

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.20

Np Likeness Score: 1.51

References

1. Gududuru V, Zeng K, Tsukahara R, Makarova N, Fujiwara Y, Pigg KR, Baker DL, Tigyi G, Miller DD..  (2006)  Identification of Darmstoff analogs as selective agonists and antagonists of lysophosphatidic acid receptors.,  16  (2): [PMID:16290140] [10.1016/j.bmcl.2005.08.096]

Source

Source(1):

• Scientific Literature