(Z)-1-(fluoro(methyl)phosphoryloxy)-3-isopropoxypropan-2-yl heptadec-9-enoate

ID: ALA4558419

Chembl Id: CHEMBL4558419

PubChem CID: 155557726

Max Phase: Preclinical

Molecular Formula: C24H46FO5P

Molecular Weight: 464.60

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H46FO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)30-23(20-28-22(2)3)21-29-31(4,25)27/h11-12,22-23H,5-10,13-21H2,1-4H3/b12-11-

Standard InChI Key:  KAMDIPZCMWRTLU-QXMHVHEDSA-N

Alternative Forms

1. Parent:

   

   ALA4558419

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 464.60

Molecular Weight (Monoisotopic): 464.3067

AlogP: 7.78

#Rotatable Bonds: 21

Polar Surface Area: 61.83

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.66

CX LogD: 6.66

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.08

Np Likeness Score: 0.53

References

1. Janssen FJ, van der Stelt M..  (2016)  Inhibitors of diacylglycerol lipases in neurodegenerative and metabolic disorders.,  26  (16): [PMID:27394666] [10.1016/j.bmcl.2016.06.076]

Source

Source(1):

• Scientific Literature