ID: ALA3092904

Max Phase: Preclinical

Molecular Formula: C23H28ClF3N6O

Molecular Weight: 460.50

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H27F3N6O.ClH/c1-15-27-21(31-10-8-30(2)9-11-31)19-22(28-15)32(18-6-12-33-13-7-18)20(29-19)16-4-3-5-17(14-16)23(24,25)26;/h3-5,14,18H,6-13H2,1-2H3;1H

Standard InChI Key:  KZFFLBJACHMOJG-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: 460.50

Molecular Weight (Monoisotopic): 460.2198

AlogP: 3.92

#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: 3.97

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.59

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