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

ID: ALA4755657

PubChem CID: 162656036

Max Phase: Preclinical

Molecular Formula: C18H14N4O

Molecular Weight: 302.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-n2cc(COc3cccc4cccnc34)nn2)cc1

Standard InChI:  InChI=1S/C18H14N4O/c1-2-8-16(9-3-1)22-12-15(20-21-22)13-23-17-10-4-6-14-7-5-11-19-18(14)17/h1-12H,13H2

Standard InChI Key:  HJVFCCJKXKOALJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.7152   -9.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140  -10.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288  -10.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -9.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   -9.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432  -10.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584  -10.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735  -10.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -9.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529   -9.0154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -8.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -6.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718   -6.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145   -5.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -5.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -6.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939   -5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -5.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983   -4.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605   -3.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -3.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -4.2777    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
M  END

Alternative Forms

1. Parent:

   

   ALA4755657

   ---

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: 302.34

Molecular Weight (Monoisotopic): 302.1168

AlogP: 3.39

#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: 3.48

CX LogD: 3.48

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.85

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