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

ID: ALA208998

PubChem CID: 18406914

Max Phase: Preclinical

Molecular Formula: C20H15FN8O

Molecular Weight: 402.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccn1

Standard InChI:  InChI=1S/C20H15FN8O/c1-28-17(23-12-25-28)11-30-20-18(15-8-4-5-9-22-15)16-10-24-26-19(29(16)27-20)13-6-2-3-7-14(13)21/h2-10,12H,11H2,1H3

Standard InChI Key:  WXEWBVGLBRURRV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.7227  -15.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076  -14.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7255  -13.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294  -12.7001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724  -16.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA208998

   7-(2-Fluorophenyl)-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)-3-(pyridin-2-yl)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: 402.39

Molecular Weight (Monoisotopic): 402.1353

AlogP: 2.70

#Rotatable Bonds: 5

Polar Surface Area: 95.91

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.50

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.81

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