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

ID: ALA210400

PubChem CID: 18406910

Max Phase: Preclinical

Molecular Formula: C20H15FN8O

Molecular Weight: 402.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncnc1COc1nn2c(-c3cccnc3)nncc2c1-c1ccccc1F

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

Standard InChI Key:  LYXHWNNDUVMWRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.5279   -9.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1513  -10.6262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261  -10.0343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424  -10.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511   -5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   -5.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5877   -7.0765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -7.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0104   -6.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -6.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956   -7.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096   -7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247   -7.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213   -6.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -8.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -7.2369    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:

   

   ALA210400

   3-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-7-(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: 3.81

CX LogP: 1.90

CX LogD: 1.90

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