ID: ALA4282604

Max Phase: Preclinical

Molecular Formula: C22H23NO4

Molecular Weight: 365.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)c2cn(CC3CCOCC3)c3c(O)cccc23)cc1

Standard InChI:  InChI=1S/C22H23NO4/c1-26-17-7-5-16(6-8-17)22(25)19-14-23(13-15-9-11-27-12-10-15)21-18(19)3-2-4-20(21)24/h2-8,14-15,24H,9-13H2,1H3

Standard InChI Key:  SXDMYMPKIVFCAN-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: 365.43

Molecular Weight (Monoisotopic): 365.1627

AlogP: 4.01

#Rotatable Bonds: 5

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.03

CX Basic pKa:

CX LogP: 3.72

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -0.41

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