ID: ALA126301

Max Phase: Preclinical

Molecular Formula: C28H29NO2

Molecular Weight: 411.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C2\C(C)=C(CCN3CCOCC3)c3ccccc32)c2ccccc12

Standard InChI:  InChI=1S/C28H29NO2/c1-20-22(13-14-29-15-17-31-18-16-29)24-8-4-5-9-25(24)27(20)19-21-11-12-28(30-2)26-10-6-3-7-23(21)26/h3-12,19H,13-18H2,1-2H3/b27-19+

Standard InChI Key:  YTNBOXUMZHVYLD-ZXVVBBHZSA-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: 411.55

Molecular Weight (Monoisotopic): 411.2198

AlogP: 5.90

#Rotatable Bonds: 5

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.44

CX LogP: 5.26

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -0.64

References

1. Kumar V, Alexander MD, Bell MR, Eissenstat MA, Casiano FM, Chippari SM, Haycock DA, Luttinger DA, Kuster JE, Miller MS, Stevenson JI, Ward SJ.  (1995)  Morpholinoalkylindenes as antinociceptive agents: Novel cannabinoid receptor agonists,  5  (4): [10.1016/0960-894X(95)00040-Z]

Source

Source(1):

• Scientific Literature