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

ID: ALA1089440

PubChem CID: 46865897

Max Phase: Preclinical

Molecular Formula: C21H15N7O3

Molecular Weight: 413.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12

Standard InChI:  InChI=1S/C21H15N7O3/c29-20(22-14-8-3-1-4-9-14)24-19-26-21(31-15-10-5-2-6-11-15)25-18-23-17(27-28(18)19)16-12-7-13-30-16/h1-13H,(H2,22,23,24,25,26,27,29)

Standard InChI Key:  OAANTUPREZEYHE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.8652   -2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641   -3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789   -4.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771   -2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925   -2.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2974   -3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0892   -3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738   -3.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0813   -2.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746   -1.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4000   -3.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1493   -4.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7230   -4.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2879   -1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2854   -0.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0036   -1.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5689    0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1398    0.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604   -0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 11  2  0
  8 11  1  0
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  2 16  1  0
  6  7  2  0
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 17 18  2  0
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  9  5  1  0
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  4  1  2  0
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 11 12  1  0
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  5  6  1  0
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  2  3  2  0
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  3  6  1  0
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  1  2  1  0
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 28 29  2  0
 13 14  2  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1089440

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

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: 413.40

Molecular Weight (Monoisotopic): 413.1236

AlogP: 4.22

#Rotatable Bonds: 5

Polar Surface Area: 119.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.86

CX Basic pKa: ┄

CX LogP: 5.23

CX LogD: 4.62

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.76

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