ID: ALA229816

Max Phase: Preclinical

Molecular Formula: C31H47NO5

Molecular Weight: 513.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O

Standard InChI:  InChI=1S/C31H47NO5/c1-3-4-5-12-15-26-18-19-27(23-28(26)33)37-21-14-11-9-7-6-8-10-13-16-31(35)32-24-25-17-20-30(36-2)29(34)22-25/h17-20,22-23,33-34H,3-16,21,24H2,1-2H3,(H,32,35)

Standard InChI Key:  KHABPDQLPRMQRS-UHFFFAOYSA-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: 513.72

Molecular Weight (Monoisotopic): 513.3454

AlogP: 7.44

#Rotatable Bonds: 20

Polar Surface Area: 88.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.48

CX Basic pKa:

CX LogP: 8.04

CX LogD: 8.04

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: -0.05

References

1. Brizzi A, Cascio MG, Brizzi V, Bisogno T, Dinatolo MT, Martinelli A, Tuccinardi T, Di Marzo V..  (2007)  Design, synthesis, binding, and molecular modeling studies of new potent ligands of cannabinoid receptors.,  15  (16): [PMID:17561406] [10.1016/j.bmc.2007.05.060]

Source

Source(1):

• Scientific Literature