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

ID: ALA378217

PubChem CID: 18406903

Max Phase: Preclinical

Molecular Formula: C19H14FN7O2

Molecular Weight: 391.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncnc1COc1nn2c(-c3ccco3)nncc2c1-c1ccccc1F

Standard InChI:  InChI=1S/C19H14FN7O2/c1-26-16(21-11-23-26)10-29-19-17(12-5-2-3-6-13(12)20)14-9-22-24-18(27(14)25-19)15-7-4-8-28-15/h2-9,11H,10H2,1H3

Standard InChI Key:  LODWVHSNNGQTKI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   17.2876   -9.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1039   -9.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6126   -4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0436   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1491   -6.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9114   -7.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3212   -8.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5795   -6.9939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7584   -6.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7859   -6.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5782   -7.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0417   -6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5356   -5.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA378217

   3-(2-fluorophenyl)-7-(furan-2-yl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)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: 391.37

Molecular Weight (Monoisotopic): 391.1193

AlogP: 2.90

#Rotatable Bonds: 5

Polar Surface Area: 96.16

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.08

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -1.87

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