SID57287939

ID: ALA1315444

PubChem CID: 135545004

Max Phase: Preclinical

Molecular Formula: C12H7Br2Cl2N3O

Molecular Weight: 439.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1c(Br)cc(/C=N/Nc2c(Cl)cncc2Cl)cc1Br

Standard InChI:  InChI=1S/C12H7Br2Cl2N3O/c13-7-1-6(2-8(14)12(7)20)3-18-19-11-9(15)4-17-5-10(11)16/h1-5,20H,(H,17,19)/b18-3+

Standard InChI Key:  BMWVMHUSJDJACJ-JFQJCAQQSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.2627    0.8682    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    0.8682    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -4.4943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -2.0193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -2.8443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -2.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -4.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 11  1  0
  6  7  1  0
  6  9  1  0
  7 18  2  0
  8 19  2  0
  8 20  1  0
  9 14  2  0
  9 15  1  0
 10 16  2  0
 10 17  1  0
 10 18  1  0
 11 12  2  0
 11 13  1  0
 12 16  1  0
 13 17  2  0
 14 19  1  0
 15 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1315444

   ---

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: 439.92

Molecular Weight (Monoisotopic): 436.8333

AlogP: 5.07

#Rotatable Bonds: 3

Polar Surface Area: 57.51

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.42

CX Basic pKa: 4.06

CX LogP: 5.02

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.52

Np Likeness Score: -0.97

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays