7-(3-(4-(1H-Tetrazol-5-yl)phenoxy)propyl)-1,3-dimethyl-3,7-dihydro-1H-Purine-2,6-dione

ID: ALA4757288

PubChem CID: 162656662

Max Phase: Preclinical

Molecular Formula: C17H18N8O3

Molecular Weight: 382.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(ncn2CCCOc2ccc(-c3nnn[nH]3)cc2)n(C)c1=O

Standard InChI:  InChI=1S/C17H18N8O3/c1-23-15-13(16(26)24(2)17(23)27)25(10-18-15)8-3-9-28-12-6-4-11(5-7-12)14-19-21-22-20-14/h4-7,10H,3,8-9H2,1-2H3,(H,19,20,21,22)

Standard InChI Key:  QQZUWNNBUMQJFP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.8081   -9.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240  -10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215  -10.4891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129   -9.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145   -9.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640   -8.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077   -8.2297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102   -8.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608   -9.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -8.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3539   -7.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667  -10.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572   -7.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5171   -9.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221   -9.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312   -9.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6403   -9.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452   -9.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452   -8.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0543   -7.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7634   -8.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7634   -9.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0543   -9.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5565   -7.0590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3549   -6.8883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7635   -7.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2157   -8.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4684   -7.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
  6 10  2  0
  8 11  2  0
  5 12  1  0
  7 13  1  0
 14 15  1  0
 15 16  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 18  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 24 28  1  0
 21 28  1  0
 16 17  1  0
  1 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4757288

   ---

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: 382.38

Molecular Weight (Monoisotopic): 382.1502

AlogP: 0.08

#Rotatable Bonds: 6

Polar Surface Area: 125.51

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.33

CX Basic pKa: ┄

CX LogP: 0.44

CX LogD: -1.16

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

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