SID24817390

ID: ALA1400742

Cas Number: 338410-08-5

PubChem CID: 16195052

Max Phase: Preclinical

Molecular Formula: C13H14ClF3N6O

Molecular Weight: 362.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CCC(=N)NNC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl

Standard InChI:  InChI=1S/C13H14ClF3N6O/c14-9-6-8(13(15,16)17)7-21-12(9)20-5-1-2-11(24)23-22-10(19)3-4-18/h6-7H,1-3,5H2,(H2,19,22)(H,20,21)(H,23,24)

Standard InChI Key:  VZYNDOJJYIMFKF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.8726    0.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160    3.4778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140    2.3508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890    3.7798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    0.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    2.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    1.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    2.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    2.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015    3.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    3.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 13  1  0
  3 13  1  0
  4 13  1  0
  5 20  2  0
  6 15  2  0
  6 17  1  0
  7 15  1  0
  7 18  1  0
  8  9  1  0
  8 20  1  0
 22  9  1  0
 10 22  2  0
 11 24  3  0
 12 13  1  0
 12 16  1  0
 12 17  2  0
 14 15  1  0
 14 16  2  0
 18 19  1  0
 19 21  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1400742

   4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}-N'-(2-cyanoethanimidoyl)butanohydrazide

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: 362.74

Molecular Weight (Monoisotopic): 362.0870

AlogP: 2.46

#Rotatable Bonds: 6

Polar Surface Area: 113.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.02

CX Basic pKa: 7.39

CX LogP: 1.00

CX LogD: 0.70

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.27

Np Likeness Score: -2.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays