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

ID: ALA4783087

PubChem CID: 162664714

Max Phase: Preclinical

Molecular Formula: C18H20N8O3

Molecular Weight: 396.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(ncn2CCCCOc2ccc(-c3nnn[nH]3)cc2)n(C)c1=O

Standard InChI:  InChI=1S/C18H20N8O3/c1-24-16-14(17(27)25(2)18(24)28)26(11-19-16)9-3-4-10-29-13-7-5-12(6-8-13)15-20-22-23-21-15/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21,22,23)

Standard InChI Key:  DONHTLJTWLSOHU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.9821   -7.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796   -7.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669   -7.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685   -7.8856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138   -8.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617   -9.2735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642   -9.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3188   -8.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -8.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6120   -9.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206   -7.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070  -10.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794   -8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884   -7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1975   -8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9066   -7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6198   -8.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3289   -7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0380   -8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7471   -7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7471   -7.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0380   -6.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3289   -7.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2076   -7.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7555   -6.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3427   -5.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5443   -5.9466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4562   -6.7612    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
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 15 16  1  0
 16 17  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 18 19  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 25 29  1  0
 22 29  1  0
 17 18  1  0
  1 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4783087

   ---

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: 396.41

Molecular Weight (Monoisotopic): 396.1658

AlogP: 0.47

#Rotatable Bonds: 7

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: 0.96

CX LogD: -0.64

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -1.71

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