ID: ALA4289206

Max Phase: Preclinical

Molecular Formula: C29H29NO4

Molecular Weight: 455.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(OCc4ccccc4)cc23)cc1

Standard InChI:  InChI=1S/C29H29NO4/c1-32-24-9-7-23(8-10-24)29(31)27-19-30(18-21-13-15-33-16-14-21)28-12-11-25(17-26(27)28)34-20-22-5-3-2-4-6-22/h2-12,17,19,21H,13-16,18,20H2,1H3

Standard InChI Key:  ZNRXYCBJINCEJE-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: 455.55

Molecular Weight (Monoisotopic): 455.2097

AlogP: 5.89

#Rotatable Bonds: 8

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.78

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