7-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline

ID: ALA4063423

PubChem CID: 137634411

Max Phase: Preclinical

Molecular Formula: C20H11F3N6

Molecular Weight: 392.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5cccnc5c4)n3n2)cc1

Standard InChI:  InChI=1S/C20H11F3N6/c21-15-7-4-13(5-8-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-6-3-12-2-1-9-24-16(12)10-14/h1-11H

Standard InChI Key:  UVKFBYOTEJFDJX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   17.6480  -11.6223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4405  -11.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2301  -11.0433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8547   -9.3812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2712  -10.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2684   -9.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5598   -8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5616  -10.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8535  -10.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1474  -10.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1482  -11.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8609  -11.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5641  -11.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4439  -12.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8594  -13.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1096  -13.1311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0421  -13.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7915  -13.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9988  -12.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4513  -13.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7019  -14.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5002  -14.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6568  -13.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4075  -12.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6095  -12.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0600  -13.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3140  -13.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1115  -14.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609  -12.8823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  9  2  0
  8  5  2  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11  2  1  0
  2 14  1  0
 14 18  1  0
 17 15  2  0
 15 16  1  0
 16 14  2  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 20 23  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4063423

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.34

Molecular Weight (Monoisotopic): 392.0997

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 68.86

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.96

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.58

References

1. Xu Y, Li L, Wang Y, Xing J, Zhou L, Zhong D, Luo X, Jiang H, Chen K, Zheng M, Deng P, Chen X..  (2017)  Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: A Combined Computational and Experimental Study.,  60  (7): [PMID:28263602] [10.1021/acs.jmedchem.7b00019]

Source

Source(1):

• Scientific Literature