ID: ALA3092893

Max Phase: Preclinical

Molecular Formula: C22H26Cl2N6O2

Molecular Weight: 440.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCn1c(-c2ccccc2Cl)nc2c(N3CCN4C(=O)CCC4C3)nc(C)nc21.Cl

Standard InChI:  InChI=1S/C22H25ClN6O2.ClH/c1-14-24-21(27-9-10-28-15(13-27)7-8-18(28)30)19-22(25-14)29(11-12-31-2)20(26-19)16-5-3-4-6-17(16)23;/h3-6,15H,7-13H2,1-2H3;1H

Standard InChI Key:  VFPBKXHEWQRLLU-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: 440.94

Molecular Weight (Monoisotopic): 440.1728

AlogP: 2.91

#Rotatable Bonds: 5

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.18

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.52

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