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

ID: ALA4759903

PubChem CID: 162657386

Max Phase: Preclinical

Molecular Formula: C18H13FN4O

Molecular Weight: 320.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-n2cc(COc3cccc4cccnc34)nn2)cc1

Standard InChI:  InChI=1S/C18H13FN4O/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:  FWDKOSAXLVPFJC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.9359  -18.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348  -19.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495  -19.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478  -18.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631  -18.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638  -19.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792  -19.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941  -19.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894  -18.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735  -18.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453  -17.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296  -17.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272  -16.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926  -15.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352  -14.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102  -14.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578  -15.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146  -14.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363  -14.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191  -13.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813  -12.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561  -12.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770  -13.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633  -12.3247    0.0000 F   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:

   

   ALA4759903

   ---

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: 320.33

Molecular Weight (Monoisotopic): 320.1073

AlogP: 3.53

#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: 3.63

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -2.10

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