2-(2-Furyl)-5-phenoxy 7-phenylacetylamino-[1,2,4]triazolo[1,5-a]-[1,3,5]triazine

ID: ALA1088770

PubChem CID: 46885474

Max Phase: Preclinical

Molecular Formula: C22H16N6O3

Molecular Weight: 412.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12

Standard InChI:  InChI=1S/C22H16N6O3/c29-18(14-15-8-3-1-4-9-15)23-20-25-22(31-16-10-5-2-6-11-16)26-21-24-19(27-28(20)21)17-12-7-13-30-17/h1-13H,14H2,(H,23,24,25,26,27,29)

Standard InChI Key:  FMUCBLVTUKPMAE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   10.3099  -25.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0205  -23.7580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7312  -22.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4494  -23.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0147  -21.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999  -20.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856  -21.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908  -22.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062  -22.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  3  6  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1088770

   N-[2-(furan-2-yl)-5-phenoxy-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide

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: 412.41

Molecular Weight (Monoisotopic): 412.1284

AlogP: 3.75

#Rotatable Bonds: 6

Polar Surface Area: 107.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.41

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 4.74

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.67

References

1. Pastorin G, Federico S, Paoletta S, Corradino M, Cateni F, Cacciari B, Klotz KN, Gao ZG, Jacobson KA, Spalluto G, Moro S..  (2010)  Synthesis and pharmacological characterization of a new series of 5,7-disubstituted-[1,2,4]triazolo[1,5-a][1,3,5]triazine derivatives as adenosine receptor antagonists: A preliminary inspection of ligand-receptor recognition process.,  18  (7): [PMID:20304654] [10.1016/j.bmc.2010.02.039]

Source

Source(1):

• Scientific Literature