3-[(1-benzyltriazol-4-yl)methyl]-5-(p-tolyl)-1,3,4-oxadiazol-2-one

ID: ALA4534752

PubChem CID: 155547405

Max Phase: Preclinical

Molecular Formula: C19H17N5O2

Molecular Weight: 347.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nn(Cc3cn(Cc4ccccc4)nn3)c(=O)o2)cc1

Standard InChI:  InChI=1S/C19H17N5O2/c1-14-7-9-16(10-8-14)18-21-24(19(25)26-18)13-17-12-23(22-20-17)11-15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3

Standard InChI Key:  BGZZXGFCGQKSPM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.1005  -16.2463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4340  -15.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6900  -14.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5151  -14.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7670  -15.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5645  -15.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7781  -16.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5495  -17.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5045  -17.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7075  -18.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2612  -17.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0885  -18.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8861  -18.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1000  -17.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8944  -17.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4786  -17.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2646  -18.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4694  -18.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9257  -14.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6364  -15.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4225  -16.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6281  -16.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0480  -16.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2579  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0531  -15.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2504  -16.6136    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  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
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  8  7  2  0
  8  9  1  0
  9 10  1  0
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  9 12  1  0
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 14 13  2  0
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 18 17  2  0
 13 18  1  0
  4 19  2  0
 20  2  1  0
 21 20  2  0
 22 21  1  0
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 20 25  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534752

   ---

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: 347.38

Molecular Weight (Monoisotopic): 347.1382

AlogP: 2.50

#Rotatable Bonds: 5

Polar Surface Area: 78.74

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.98

References

1. Xu Z, Zhao SJ, Liu Y..  (2019)  1,2,3-Triazole-containing hybrids as potential anticancer agents: Current developments, action mechanisms and structure-activity relationships.,  183  [PMID:31546197] [10.1016/j.ejmech.2019.111700]

Source

Source(1):

• Scientific Literature