1-(3-(4-(1H-tetrazol-5-yl)phenoxy)propyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione

ID: ALA4752339

PubChem CID: 162652444

Max Phase: Preclinical

Molecular Formula: C17H18N8O3

Molecular Weight: 382.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cnc2c1c(=O)n(CCCOc1ccc(-c3nnn[nH]3)cc1)c(=O)n2C

Standard InChI:  InChI=1S/C17H18N8O3/c1-23-10-18-15-13(23)16(26)25(17(27)24(15)2)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:  TVHKYXQBTBACSL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.1208   -8.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8299   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5390   -8.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2439   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2439   -7.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9530   -6.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6621   -7.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6621   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9530   -8.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4552   -5.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2536   -5.7074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6622   -6.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144   -7.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3671   -6.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928  -10.3223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814  -10.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595   -9.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754   -9.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -8.2893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998   -7.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7017   -8.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900   -9.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740   -9.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -7.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -9.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -7.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300  -10.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 16 24  1  0
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 21 25  2  0
 23 26  2  0
 20 27  1  0
 16 28  1  0
 22  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4752339

   ---

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: -1.73

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