7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(3-(trifluoromethyl)phenyl)pyrazolo[1,5-d][1,2,4]triazine

ID: ALA208844

PubChem CID: 18406840

Max Phase: Preclinical

Molecular Formula: C22H15F4N7O

Molecular Weight: 469.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C22H15F4N7O/c1-32-18(27-12-29-32)11-34-21-19(13-5-4-6-14(9-13)22(24,25)26)17-10-28-30-20(33(17)31-21)15-7-2-3-8-16(15)23/h2-10,12H,11H2,1H3

Standard InChI Key:  ZHPXUSDIAXKCGY-UHFFFAOYSA-N

Molfile:  

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   19.4113  -10.5516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA208844

   7-(2-Fluorophenyl)-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-d][1,2,4]triazine

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: 469.40

Molecular Weight (Monoisotopic): 469.1274

AlogP: 4.32

#Rotatable Bonds: 5

Polar Surface Area: 83.02

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.08

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.74

References

1. Carling RW, Russell MG, Moore KW, Mitchinson A, Guiblin A, Smith A, Wafford KA, Marshall G, Atack JR, Street LJ..  (2006)  2,3,7-Trisubstituted pyrazolo[1,5-d][1,2,4]triazines: functionally selective GABAA alpha3-subtype agonists.,  16  (13): [PMID:16621541] [10.1016/j.bmcl.2006.03.081]

Source

Source(1):

• Scientific Literature