ID: ALA3092898

Max Phase: Preclinical

Molecular Formula: C21H26Cl2N6O

Molecular Weight: 412.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H]3CCOC3)c2n1.Cl

Standard InChI:  InChI=1S/C21H25ClN6O.ClH/c1-14-23-20(27-10-8-26(2)9-11-27)18-21(24-14)28(15-7-12-29-13-15)19(25-18)16-5-3-4-6-17(16)22;/h3-6,15H,7-13H2,1-2H3;1H/t15-;/m0./s1

Standard InChI Key:  AKHXNMQKPWCTAS-RSAXXLAASA-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: 412.93

Molecular Weight (Monoisotopic): 412.1778

AlogP: 3.17

#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: 3.58

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.25

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