8-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)methoxy)quinoline

ID: ALA4756135

PubChem CID: 162655143

Max Phase: Preclinical

Molecular Formula: C18H13N5O3

Molecular Weight: 347.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(-n2cc(COc3cccc4cccnc34)nn2)cc1

Standard InChI:  InChI=1S/C18H13N5O3/c24-23(25)16-8-6-15(7-9-16)22-11-14(20-21-22)12-26-17-5-1-3-13-4-2-10-19-18(13)17/h1-11H,12H2

Standard InChI Key:  DAUINVZZQYJTAD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.5650  -18.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5638  -19.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2786  -20.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2768  -18.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9921  -18.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9929  -19.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7082  -20.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4233  -19.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4185  -18.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7026  -18.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2744  -17.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587  -17.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5562  -16.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2216  -16.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9643  -15.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1392  -15.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8869  -16.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4437  -14.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2653  -14.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7481  -14.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4103  -13.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5851  -13.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1060  -13.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8919  -12.5863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5531  -11.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7128  -12.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
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  7  8  2  0
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  9 10  2  0
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  4 11  1  0
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 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 18  1  0
 24 25  2  0
 24 26  1  0
 21 24  1  0
M  CHG  2  24   1  26  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4756135

   ---

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: 347.33

Molecular Weight (Monoisotopic): 347.1018

AlogP: 3.30

#Rotatable Bonds: 5

Polar Surface Area: 95.97

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.85

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -2.03

References

1. Zhang B.  (2019)  Comprehensive review on the anti-bacterial activity of 1,2,3-triazole hybrids.,  168  [PMID:30826511] [10.1016/j.ejmech.2019.02.055]

Source

Source(1):

• Scientific Literature