(+/-)-oxiran-2-ylmethyl (9Z)-hexadec-9-enoate

ID: ALA230968

Chembl Id: CHEMBL230968

Cas Number: 213738-77-3

PubChem CID: 23624909

Product Number: G135796

Max Phase: Preclinical

Molecular Formula: C19H34O3

Molecular Weight: 310.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC/C=C\CCCCCCCC(=O)OCC1CO1

Standard InChI:  InChI=1S/C19H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)22-17-18-16-21-18/h7-8,18H,2-6,9-17H2,1H3/b8-7-

Standard InChI Key:  FWEHVPCBXKCYHE-FPLPWBNLSA-N

Alternative Forms

1. Parent:

   

   ALA230968

   Glycidyl Palmitoleate

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

Calculated Properties

Molecular Weight: 310.48

Molecular Weight (Monoisotopic): 310.2508

AlogP: 5.19

#Rotatable Bonds: 15

Polar Surface Area: 38.83

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.18

Np Likeness Score: 0.87

References

1. Cisneros JA, Vandevoorde S, Ortega-Gutiérrez S, Paris C, Fowler CJ, López-Rodríguez ML..  (2007)  Structure-activity relationship of a series of inhibitors of monoacylglycerol hydrolysis--comparison with effects upon fatty acid amide hydrolase.,  50  (20): [PMID:17764163] [10.1021/jm070642y]

2. Deng H, Li W..  (2020)  Therapeutic potential of targeting α/β-Hydrolase domain-containing 6 (ABHD6).,  198  [PMID:32371333] [10.1016/j.ejmech.2020.112353]

Source

Source(1):

• Scientific Literature