SID17389933

ID: ALA1611235

Cas Number: 612-83-9

PubChem CID: 11933

Product Number: D131594, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H12Cl4N2

Molecular Weight: 253.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl

Standard InChI:  InChI=1S/C12H10Cl2N2.2ClH/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;;/h1-6H,15-16H2;2*1H

Standard InChI Key:  BXAONUZFBUNTQR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0
  3 11  1  0
  4 13  1  0
  5 15  1  0
  6  7  1  0
  6  8  1  0
  6 12  2  0
  7  9  2  0
  7 14  1  0
  8 10  2  0
  9 11  1  0
 10 13  1  0
 11 15  2  0
 12 16  1  0
 13 16  2  0
 14 17  2  0
 15 17  1  0
M  END

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: 253.13

Molecular Weight (Monoisotopic): 252.0221

AlogP: 3.82

#Rotatable Bonds: 1

Polar Surface Area: 52.04

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.95

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.48

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays