ID: ALA473511

Max Phase: Preclinical

Molecular Formula: C23H44FO5P

Molecular Weight: 450.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC)COP(C)(=O)F

Standard InChI:  InChI=1S/C23H44FO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-22(20-27-2)21-28-30(3,24)26/h11-12,22H,4-10,13-21H2,1-3H3/b12-11-

Standard InChI Key:  CDHQVIDRFGTHFA-QXMHVHEDSA-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: 450.57

Molecular Weight (Monoisotopic): 450.2910

AlogP: 7.39

#Rotatable Bonds: 21

Polar Surface Area: 61.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.08

Np Likeness Score: 0.76

References

1. Hoover HS, Blankman JL, Niessen S, Cravatt BF..  (2008)  Selectivity of inhibitors of endocannabinoid biosynthesis evaluated by activity-based protein profiling.,  18  (22): [PMID:18657971] [10.1016/j.bmcl.2008.06.091]

2. Johnston M, Bhatt SR, Sikka S, Mercier RW, West JM, Makriyannis A, Gatley SJ, Duclos RI..  (2012)  Assay and inhibition of diacylglycerol lipase activity.,  22  (14): [PMID:22738638] [10.1016/j.bmcl.2012.05.101]

Source

Source(1):

• Scientific Literature