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

ID: ALA4546974

Chembl Id: CHEMBL4546974

PubChem CID: 118949526

Max Phase: Preclinical

Molecular Formula: C22H18ClF3N4O

Molecular Weight: 446.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(C3CC3)nnc2[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C22H18ClF3N4O/c23-17-15(7-4-8-16(17)22(24,25)26)21(31)29-11-12-30-19(14-9-10-14)27-28-20(30)18(29)13-5-2-1-3-6-13/h1-8,14,18H,9-12H2/t18-/m1/s1

Standard InChI Key:  ROFJGLWXJONZPU-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4546974

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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: 446.86

Molecular Weight (Monoisotopic): 446.1121

AlogP: 5.07

#Rotatable Bonds: 3

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: 2.24

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.34

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