4-(4-((quinolin-8-yloxy)methyl)-1H-1,2,3-triazol-1-yl)benzoic acid

ID: ALA4761418

PubChem CID: 162659410

Max Phase: Preclinical

Molecular Formula: C19H14N4O3

Molecular Weight: 346.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-n2cc(COc3cccc4cccnc34)nn2)cc1

Standard InChI:  InChI=1S/C19H14N4O3/c24-19(25)14-6-8-16(9-7-14)23-11-15(21-22-23)12-26-17-5-1-3-13-4-2-10-20-18(13)17/h1-11H,12H2,(H,24,25)

Standard InChI Key:  BBJXTTRUMPVXFK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   20.3022   -9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3010   -9.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0158  -10.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0140   -8.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7294   -9.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7302   -9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4454  -10.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1605   -9.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1556   -9.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4398   -8.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0115   -7.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2958   -7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2934   -6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9588   -6.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7016   -5.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8765   -5.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6240   -6.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1809   -4.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0025   -4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4853   -4.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1475   -3.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3223   -3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8432   -4.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6296   -2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4504   -2.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2908   -2.0019    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
  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
 24 25  1  0
 24 26  2  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761418

   ---

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: 346.35

Molecular Weight (Monoisotopic): 346.1066

AlogP: 3.09

#Rotatable Bonds: 5

Polar Surface Area: 90.13

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.52

CX Basic pKa: 2.84

CX LogP: 3.00

CX LogD: 0.34

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.60

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