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

ID: ALA4752885

PubChem CID: 162652958

Max Phase: Preclinical

Molecular Formula: C19H16N4O

Molecular Weight: 316.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2cc(COc3cccc4cccnc34)nn2)cc1

Standard InChI:  InChI=1S/C19H16N4O/c1-14-7-9-17(10-8-14)23-12-16(21-22-23)13-24-18-6-2-4-15-5-3-11-20-19(15)18/h2-12H,13H2,1H3

Standard InChI Key:  SEOTUSPFVBDWCN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   20.6149  -19.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138  -20.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3286  -20.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267  -18.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0421  -19.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0429  -20.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7582  -20.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4732  -20.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4685  -19.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7526  -18.8610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3243  -18.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6086  -17.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061  -16.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2715  -16.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0143  -15.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1893  -15.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9368  -16.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4936  -14.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3153  -14.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7980  -14.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4603  -13.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6350  -13.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1559  -14.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9423  -12.8665    0.0000 C   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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 18  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4752885

   ---

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: 316.36

Molecular Weight (Monoisotopic): 316.1324

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 52.83

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.85

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.89

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