SID26728821

ID: ALA3212120

PubChem CID: 9580762

Max Phase: Preclinical

Molecular Formula: C19H9Cl4N3O3

Molecular Weight: 469.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\C#N)c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C19H9Cl4N3O3/c1-9-15(18(26-28-9)17-12(22)6-3-7-13(17)23)19(27)29-25-14(8-24)16-10(20)4-2-5-11(16)21/h2-7H,1H3/b25-14+

Standard InChI Key:  IJEVJAXVCLDRFO-AFUMVMLFSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4199   -6.9798    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7961  -10.2140    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
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5445   -6.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -7.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386   -0.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -8.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -5.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -8.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -9.9300    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
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166   -9.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922  -11.0129    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
    6.7833   -4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354  -10.6554    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
    3.8983   -0.7549    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 16  1  0
  2 17  1  0
  3 22  1  0
  4 23  1  0
  5  8  1  0
  5 14  1  0
  6  9  1  0
  6 15  1  0
  7 15  2  0
  8 11  2  0
  9 19  2  0
 10 28  3  0
 11 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 24  1  0
 16 20  1  0
 17 21  2  0
 18 19  1  0
 18 22  2  0
 18 23  1  0
 19 28  1  0
 20 25  2  0
 21 25  1  0
 22 26  1  0
 23 27  2  0
 26 29  2  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212120

   2,6-dichloro-N-({[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}oxy)benzenecarboximidoyl cyanide

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: 469.11

Molecular Weight (Monoisotopic): 466.9398

AlogP: 6.35

#Rotatable Bonds: 4

Polar Surface Area: 88.48

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.94

CX LogD: 6.94

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.25

Np Likeness Score: -1.13

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays