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

ID: ALA377187

PubChem CID: 18406917

Max Phase: Preclinical

Molecular Formula: C20H15FN8O

Molecular Weight: 402.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccnc1

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

Standard InChI Key:  PNEOQFYBCKZRBL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.6429  -17.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593  -17.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679  -12.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990  -13.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959  -12.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5045  -14.5392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668  -15.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1125  -14.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266  -14.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418  -14.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5384  -13.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237  -13.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199  -12.4905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766  -16.0516    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:

   

   ALA377187

   7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyridin-3-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: 4.30

CX LogP: 1.90

CX LogD: 1.90

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.78

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