ID: ALA3092890

Max Phase: Preclinical

Molecular Formula: C24H33ClN6O2

Molecular Weight: 436.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2C2CCOCC2)c(C)c1.Cl

Standard InChI:  InChI=1S/C24H32N6O2.ClH/c1-16-15-19(31-4)5-6-20(16)22-27-21-23(29-11-9-28(3)10-12-29)25-17(2)26-24(21)30(22)18-7-13-32-14-8-18;/h5-6,15,18H,7-14H2,1-4H3;1H

Standard InChI Key:  LYQAMNVBFGVZHY-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: 436.56

Molecular Weight (Monoisotopic): 436.2587

AlogP: 3.22

#Rotatable Bonds: 4

Polar Surface Area: 68.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.49

CX LogP: 3.40

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.14

References

1. Hollinshead SP, Tidwell MW, Palmer J, Guidetti R, Sanderson A, Johnson MP, Chambers MG, Oskins J, Stratford R, Astles PC..  (2013)  Selective cannabinoid receptor type 2 (CB2) agonists: optimization of a series of purines leading to the identification of a clinical candidate for the treatment of osteoarthritic pain.,  56  (14): [PMID:23795771] [10.1021/jm400305d]

Source

Source(1):

• Scientific Literature