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

ID: ALA378201

PubChem CID: 44413434

Max Phase: Preclinical

Molecular Formula: C19H14FN9O

Molecular Weight: 403.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cncnc1

Standard InChI:  InChI=1S/C19H14FN9O/c1-28-16(23-11-25-28)9-30-19-17(12-6-21-10-22-7-12)15-8-24-26-18(29(15)27-19)13-4-2-3-5-14(13)20/h2-8,10-11H,9H2,1H3

Standard InChI Key:  KGAPFJAKCNSQOZ-UHFFFAOYSA-N

Molfile:  

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   23.1318  -13.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5575  -12.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8391  -11.2208    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:

   

   ALA378201

   7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyrimidin-5-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: 403.38

Molecular Weight (Monoisotopic): 403.1305

AlogP: 2.09

#Rotatable Bonds: 5

Polar Surface Area: 108.80

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.27

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.70

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