(R)-(3-tert-butyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(2-chloro-3-(trifluoromethyl)phenyl)methanone

ID: ALA4567755

Chembl Id: CHEMBL4567755

PubChem CID: 118950391

Max Phase: Preclinical

Molecular Formula: C23H22ClF3N4O

Molecular Weight: 462.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1

Standard InChI:  InChI=1S/C23H22ClF3N4O/c1-22(2,3)21-29-28-19-18(14-8-5-4-6-9-14)30(12-13-31(19)21)20(32)15-10-7-11-16(17(15)24)23(25,26)27/h4-11,18H,12-13H2,1-3H3/t18-/m1/s1

Standard InChI Key:  HSXVJLICURLLBY-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4567755

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 462.90

Molecular Weight (Monoisotopic): 462.1434

AlogP: 5.49

#Rotatable Bonds: 2

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.19

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.39

References

1. 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(1):

• Scientific Literature