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

ID: ALA379996

PubChem CID: 18406866

Max Phase: Preclinical

Molecular Formula: C19H15N7OS

Molecular Weight: 389.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncnc1COc1nn2c(-c3cccs3)nncc2c1-c1ccccc1

Standard InChI:  InChI=1S/C19H15N7OS/c1-25-16(20-12-22-25)11-27-19-17(13-6-3-2-4-7-13)14-10-21-23-18(26(14)24-19)15-8-5-9-28-15/h2-10,12H,11H2,1H3

Standard InChI Key:  SBVOTVOGQYZEOU-UHFFFAOYSA-N

Molfile:  

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    6.9157  -13.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432  -14.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6929  -13.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA379996

   2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-phenyl-7-(thiophen-2-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: 389.44

Molecular Weight (Monoisotopic): 389.1059

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 83.02

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.08

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.85

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