2-(4-(4-(1H-Tetrazol-5-yl)phenoxy)butyl)-1,2,4-triazine-3,5(2H,4H)-dione

ID: ALA4760080

PubChem CID: 162657899

Max Phase: Preclinical

Molecular Formula: C14H15N7O3

Molecular Weight: 329.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cnn(CCCCOc2ccc(-c3nnn[nH]3)cc2)c(=O)[nH]1

Standard InChI:  InChI=1S/C14H15N7O3/c22-12-9-15-21(14(23)16-12)7-1-2-8-24-11-5-3-10(4-6-11)13-17-19-20-18-13/h3-6,9H,1-2,7-8H2,(H,16,22,23)(H,17,18,19,20)

Standard InChI Key:  AWFAVLWXXSTLDL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   16.0409   -9.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0386   -8.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7532   -8.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4661   -8.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4684   -9.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7537   -9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509   -7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1812   -9.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3215   -8.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6068   -8.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8940   -8.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1793   -8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -8.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7518   -8.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0348   -8.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3200   -8.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3224   -9.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0394   -9.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7499   -9.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -9.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051  -10.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196  -10.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5251  -10.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077   -9.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  3  7  2  0
  5  8  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 13 14  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 20 24  1  0
 17 24  1  0
 12 13  1  0
  2  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760080

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 329.32

Molecular Weight (Monoisotopic): 329.1236

AlogP: -0.03

#Rotatable Bonds: 7

Polar Surface Area: 131.44

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.33

CX Basic pKa: ┄

CX LogP: 0.89

CX LogD: -1.34

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.80

References

1. Shekouhy M,Karimian S,Moaddeli A,Faghih Z,Delshad Y,Khalafi-Nezhad A.  (2020)  The synthesis and biological evaluation of nucleobases/tetrazole hybrid compounds: A new class of phosphodiesterase type 3 (PDE3) inhibitors.,  28  (12): [PMID:32503691] [10.1016/j.bmc.2020.115540]

Source

Source(1):

• Scientific Literature