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

ID: ALA4761400

PubChem CID: 162659248

Max Phase: Preclinical

Molecular Formula: C18H20N8O3

Molecular Weight: 396.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cnc2c1c(=O)n(CCCCOc1ccc(-c3nnn[nH]3)cc1)c(=O)n2C

Standard InChI:  InChI=1S/C18H20N8O3/c1-24-11-19-16-14(24)17(27)26(18(28)25(16)2)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:  QJJKIHLIIYCLCY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.8460   -7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -6.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027   -6.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111   -6.4234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5209   -6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -7.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -8.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1040   -7.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252   -6.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2278   -8.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9147   -7.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6430   -7.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3257   -7.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0539   -7.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7702   -6.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4826   -6.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1872   -6.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1835   -7.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4711   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9876   -5.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7900   -5.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1924   -6.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6409   -6.6269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8954   -6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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  6 10  2  0
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  1 12  1  0
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 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
  7 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761400

   ---

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: -1.64

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