ID: ALA3092902

Max Phase: Preclinical

Molecular Formula: C22H28Cl2N6O

Molecular Weight: 426.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N2CCN(C)CC2)c2nc(-c3cccc(Cl)c3)n(C3CCOCC3)c2n1.Cl

Standard InChI:  InChI=1S/C22H27ClN6O.ClH/c1-15-24-21(28-10-8-27(2)9-11-28)19-22(25-15)29(18-6-12-30-13-7-18)20(26-19)16-4-3-5-17(23)14-16;/h3-5,14,18H,6-13H2,1-2H3;1H

Standard InChI Key:  PWZQLOWRZBRISH-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: 426.95

Molecular Weight (Monoisotopic): 426.1935

AlogP: 3.56

#Rotatable Bonds: 3

Polar Surface Area: 59.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.49

CX LogP: 3.66

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.51

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