9-((3-(4-(1H-Tetrazol-5-yl)phenoxy)propyl)thio)pyrimidin-4(3H)-one

ID: ALA4758355

PubChem CID: 162656451

Max Phase: Preclinical

Molecular Formula: C15H15N9O

Molecular Weight: 337.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2CCCOc1ccc(-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C15H15N9O/c16-13-12-15(18-8-17-13)24(9-19-12)6-1-7-25-11-4-2-10(3-5-11)14-20-22-23-21-14/h2-5,8-9H,1,6-7H2,(H2,16,17,18)(H,20,21,22,23)

Standard InChI Key:  YAXOKWCPGVZKDQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.3084   -8.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224   -7.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7222   -8.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4362   -7.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360   -8.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8500   -7.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5539   -8.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2680   -7.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2780   -7.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5782   -6.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8642   -7.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7359   -7.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2890   -6.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8922   -5.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0902   -5.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9920   -6.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671  -10.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854  -10.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -9.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640   -9.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490   -9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343   -9.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408   -7.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -8.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
  9 16  1  0
  4  5  1  0
  1  2  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 17 22  2  0
 20  1  1  0
  1 24  1  0
 24 25  2  0
 21 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758355

   ---

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: 337.35

Molecular Weight (Monoisotopic): 337.1400

AlogP: 1.06

#Rotatable Bonds: 6

Polar Surface Area: 133.31

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.33

CX Basic pKa: 4.92

CX LogP: -0.01

CX LogD: -0.92

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.61

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