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

ID: ALA4740115

PubChem CID: 162644793

Max Phase: Preclinical

Molecular Formula: C18H13ClN4O

Molecular Weight: 336.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc(-n2cc(COc3cccc4cccnc34)nn2)cc1

Standard InChI:  InChI=1S/C18H13ClN4O/c19-14-6-8-16(9-7-14)23-11-15(21-22-23)12-24-17-5-1-3-13-4-2-10-20-18(13)17/h1-11H,12H2

Standard InChI Key:  MGZBWENYIFNVEJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   12.5567   -9.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5556   -9.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703  -10.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686   -8.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9839   -9.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9847   -9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000  -10.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4150   -9.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4102   -9.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6944   -8.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2661   -7.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5504   -7.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5480   -6.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134   -6.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9560   -5.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310   -5.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8786   -6.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4354   -4.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2571   -4.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7399   -4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4021   -3.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5769   -3.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0978   -3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8842   -2.6166    0.0000 Cl  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:

   

   ALA4740115

   ---

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: 336.78

Molecular Weight (Monoisotopic): 336.0778

AlogP: 4.05

#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: 4.09

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -2.01

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