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

ID: ALA4471289

Chembl Id: CHEMBL4471289

PubChem CID: 118950115

Max Phase: Preclinical

Molecular Formula: C21H18ClF3N4O

Molecular Weight: 434.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1

Standard InChI:  InChI=1S/C21H18ClF3N4O/c1-2-16-26-27-19-18(13-7-4-3-5-8-13)29(12-11-28(16)19)20(30)14-9-6-10-15(17(14)22)21(23,24)25/h3-10,18H,2,11-12H2,1H3/t18-/m1/s1

Standard InChI Key:  ACIARRDYJJFASA-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4471289

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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: 434.85

Molecular Weight (Monoisotopic): 434.1121

AlogP: 4.76

#Rotatable Bonds: 3

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: 2.39

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.52

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