SID49727189

ID: ALA3211479

Cas Number: 2496-45-9

PubChem CID: 6868786

Max Phase: Preclinical

Molecular Formula: C14H11Cl2N3O2

Molecular Weight: 324.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccnc1

Standard InChI:  InChI=1S/C14H11Cl2N3O2/c15-11-3-4-13(12(16)6-11)21-9-14(20)19-18-8-10-2-1-5-17-7-10/h1-8H,9H2,(H,19,20)/b18-8+

Standard InChI Key:  VYTHKVDYIDGEPR-QGMBQPNBSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336    3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    5.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0837    8.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4855    8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7846    7.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4856    9.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7846   10.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0836    9.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2 10  1  0
  3  8  1  0
  3 14  1  0
  4 15  2  0
  5  6  1  0
  5 15  1  0
  6 17  2  0
  7 18  2  0
  7 21  1  0
  8  9  1  0
  8 12  2  0
  9 11  2  0
 10 11  1  0
 10 13  2  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3211479

   2-(2,4-dichlorophenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]acetamide

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: 324.17

Molecular Weight (Monoisotopic): 323.0228

AlogP: 2.92

#Rotatable Bonds: 5

Polar Surface Area: 63.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: 4.38

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -2.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays