SID24393170

ID: ALA1354522

PubChem CID: 16015442

Max Phase: Preclinical

Molecular Formula: C13H10ClFN4O

Molecular Weight: 292.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(Cl)c1CNc1nc(-c2ccco2)n[nH]1

Standard InChI:  InChI=1S/C13H10ClFN4O/c14-9-3-1-4-10(15)8(9)7-16-13-17-12(18-19-13)11-5-2-6-20-11/h1-6H,7H2,(H2,16,17,18,19)

Standard InChI Key:  AHOHWELPUXLPOF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.5099    2.7652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    1.0854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -2.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -0.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    1.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    3.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    3.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2 13  1  0
  3 10  1  0
  3 18  1  0
  4  8  1  0
  4  9  2  0
  5  6  1  0
  5  8  2  0
  6  9  1  0
  7  9  1  0
  7 14  1  0
  8 10  1  0
 10 15  2  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 12 16  1  0
 13 17  2  0
 15 19  1  0
 16 20  2  0
 17 20  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1354522

   N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine

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: 292.70

Molecular Weight (Monoisotopic): 292.0527

AlogP: 3.47

#Rotatable Bonds: 4

Polar Surface Area: 66.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.16

CX Basic pKa: 2.05

CX LogP: 3.73

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -2.57

References

1. PubChem BioAssay data set, 

2. Wang Y, Sun Y, Cao R, Liu D, Xie Y, Li L, Qi X, Huang N..  (2017)  In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.,  60  (20): [PMID:28945083] [10.1021/acs.jmedchem.7b01075]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays