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

ID: ALA4442874

Chembl Id: CHEMBL4442874

PubChem CID: 118950468

Max Phase: Preclinical

Molecular Formula: C20H16ClF3N4O

Molecular Weight: 420.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1

Standard InChI:  InChI=1S/C20H16ClF3N4O/c1-12-25-26-18-17(13-6-3-2-4-7-13)28(11-10-27(12)18)19(29)14-8-5-9-15(16(14)21)20(22,23)24/h2-9,17H,10-11H2,1H3/t17-/m1/s1

Standard InChI Key:  DIKZWBAANZCKMW-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA4442874

   ---

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: 420.82

Molecular Weight (Monoisotopic): 420.0965

AlogP: 4.50

#Rotatable Bonds: 2

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.49

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.48

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