US9096596, 32

ID: ALA3674060

Chembl Id: CHEMBL3674060

PubChem CID: 86281948

Max Phase: Preclinical

Molecular Formula: C22H17ClF3N3O

Molecular Weight: 431.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2c(c(-c3ccccc3)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2

Standard InChI:  InChI=1S/C22H17ClF3N3O/c1-13-27-18-12-29(11-10-15(18)20(28-13)14-6-3-2-4-7-14)21(30)16-8-5-9-17(19(16)23)22(24,25)26/h2-9H,10-12H2,1H3

Standard InChI Key:  XSYVNAPPMKTXKO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3674060

   7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-methyl-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

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

Calculated Properties

Molecular Weight: 431.85

Molecular Weight (Monoisotopic): 431.1012

AlogP: 5.32

#Rotatable Bonds: 2

Polar Surface Area: 46.09

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.13

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.47

References

1.  (2015)  P2X7 modulators, 

2. Rech JC, Bhattacharya A, Letavic MA, Savall BM..  (2016)  The evolution of P2X7 antagonists with a focus on CNS indications.,  26  (16): [PMID:27426304] [10.1016/j.bmcl.2016.06.048]

Source

Source(2):

• Scientific Literature
• BindingDB Database