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

ID: ALA380110

PubChem CID: 18406909

Max Phase: Preclinical

Molecular Formula: C19H14FN7O2

Molecular Weight: 391.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccco1

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

Standard InChI Key:  KWBJTSIHFVATSO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   18.1648   -9.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7394   -9.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5557   -9.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0643   -4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4953   -5.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4922   -4.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7760   -5.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6009   -6.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3633   -7.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9198   -5.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9160   -4.2302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7731   -7.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6555   -5.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3818   -4.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5570   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3180   -5.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9951   -5.8689    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:

   

   ALA380110

   7-(2-fluorophenyl)-3-(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: -1.91

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