ID: ALA3092895

Max Phase: Preclinical

Molecular Formula: C23H29Cl2N7O

Molecular Weight: 453.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCN3CCCC3=O)c2n1.Cl

Standard InChI:  InChI=1S/C23H28ClN7O.ClH/c1-16-25-22(30-12-10-28(2)11-13-30)20-23(26-16)31(15-14-29-9-5-8-19(29)32)21(27-20)17-6-3-4-7-18(17)24;/h3-4,6-7H,5,8-15H2,1-2H3;1H

Standard InChI Key:  JCQUZKSREGZWPN-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: 453.98

Molecular Weight (Monoisotopic): 453.2044

AlogP: 2.83

#Rotatable Bonds: 5

Polar Surface Area: 70.39

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: 7.49

CX LogP: 3.24

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.62

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