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

ID: ALA426860

PubChem CID: 9931873

Max Phase: Preclinical

Molecular Formula: C21H15F2N7O

Molecular Weight: 419.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C21H15F2N7O/c1-29-18(24-12-26-29)11-31-21-19(13-6-8-14(22)9-7-13)17-10-25-27-20(30(17)28-21)15-4-2-3-5-16(15)23/h2-10,12H,11H2,1H3

Standard InChI Key:  JHXTWTGOXRMYJM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   19.6930  -20.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4081  -19.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4047  -19.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6901  -18.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6863  -17.8030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5429  -21.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3562  -17.5419    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:

   

   ALA426860

   7-(2-fluorophenyl)-3-(4-fluorophenyl)-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: 419.40

Molecular Weight (Monoisotopic): 419.1306

AlogP: 3.44

#Rotatable Bonds: 5

Polar Surface Area: 83.02

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.08

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.71

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