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

ID: ALA208940

PubChem CID: 9908469

Max Phase: Preclinical

Molecular Formula: C19H14FN7O2

Molecular Weight: 391.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncnc1COc1nn2c(-c3ccoc3)nncc2c1-c1ccccc1F

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

Standard InChI Key:  LYZCPNJIFQNJQM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -5.3575  -14.5885    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1046  -13.9867    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:

   

   ALA208940

   3-(2-fluorophenyl)-7-(furan-3-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: 2.26

CX LogD: 2.26

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -1.45

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