(Z)-5-(2-(4-Methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)vinyl)-1H-tetrazole

ID: ALA4531481

PubChem CID: 155546340

Max Phase: Preclinical

Molecular Formula: C19H20N4O4

Molecular Weight: 368.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C(/c2cc(OC)c(OC)c(OC)c2)c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C19H20N4O4/c1-24-14-7-5-12(6-8-14)9-15(19-20-22-23-21-19)13-10-16(25-2)18(27-4)17(11-13)26-3/h5-11H,1-4H3,(H,20,21,22,23)/b15-9-

Standard InChI Key:  HUFNFIZSERBVOO-DHDCSXOGSA-N

Molfile:  

 
     RDKit          2D

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   24.1525  -10.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9720  -10.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3831  -10.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9716   -9.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1489   -9.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7457  -10.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2044  -10.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6132   -9.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4345   -9.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8433  -10.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6639  -10.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0734   -9.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6606   -8.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8414   -8.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6128  -10.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2824  -11.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8937  -12.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6016  -11.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4317  -10.8848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7441  -11.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9244  -10.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7376   -8.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -7.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5095   -9.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9227  -11.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8948   -9.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3083  -10.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  1 20  1  0
  6 21  1  0
  5 22  1  0
 22 23  1  0
 21 24  1  0
 20 25  1  0
 12 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531481

   ---

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: 368.39

Molecular Weight (Monoisotopic): 368.1485

AlogP: 2.82

#Rotatable Bonds: 7

Polar Surface Area: 91.38

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.13

CX Basic pKa: ┄

CX LogP: 2.75

CX LogD: 1.15

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -0.57

References

1. Bommagani S, Penthala NR, Balasubramaniam M, Kuravi S, Caldas-Lopes E, Guzman ML, Balusu R, Crooks PA..  (2019)  A novel tetrazole analogue of resveratrol is a potent anticancer agent.,  29  (2): [PMID:30528695] [10.1016/j.bmcl.2018.12.006]

Source

Source(1):

• Scientific Literature