ID: ALA4283642

Max Phase: Preclinical

Molecular Formula: C32H29NO3

Molecular Weight: 475.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cccc2ccccc12)c1cn(CC2CCOCC2)c2ccc(OCc3ccccc3)cc12

Standard InChI:  InChI=1S/C32H29NO3/c34-32(28-12-6-10-25-9-4-5-11-27(25)28)30-21-33(20-23-15-17-35-18-16-23)31-14-13-26(19-29(30)31)36-22-24-7-2-1-3-8-24/h1-14,19,21,23H,15-18,20,22H2

Standard InChI Key:  KDKXOLQBKVBHDF-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: 475.59

Molecular Weight (Monoisotopic): 475.2147

AlogP: 7.03

#Rotatable Bonds: 7

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.73

CX LogD: 6.73

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.77

References

1. Cooper AG, MacDonald C, Glass M, Hook S, Tyndall JDA, Vernall AJ..  (2018)  Alkyl indole-based cannabinoid type 2 receptor tools: Exploration of linker and fluorophore attachment.,  145  [PMID:29407590] [10.1016/j.ejmech.2017.11.076]

Source

Source(1):

• Scientific Literature