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

ID: ALA4792778

PubChem CID: 162671355

Max Phase: Preclinical

Molecular Formula: C19H16N4O2

Molecular Weight: 332.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cc(COc3cccc4cccnc34)nn2)cc1

Standard InChI:  InChI=1S/C19H16N4O2/c1-24-17-9-7-16(8-10-17)23-12-15(21-22-23)13-25-18-6-2-4-14-5-3-11-20-19(14)18/h2-12H,13H2,1H3

Standard InChI Key:  IRTNQXJUQMJWHU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.1345   -9.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8493  -10.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8475   -8.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5629   -9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.9891   -9.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2733   -8.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8450   -7.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1293   -7.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5350   -5.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7100   -5.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4575   -6.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0143   -4.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8360   -4.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3188   -4.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9810   -3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1558   -3.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6767   -3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4631   -2.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2839   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4792778

   ---

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: 332.36

Molecular Weight (Monoisotopic): 332.1273

AlogP: 3.40

#Rotatable Bonds: 5

Polar Surface Area: 62.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.85

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.72

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