2-(4-bromophenyl)cyclohexa-2,5-diene-1,4-dione

ID: ALA4642804

Cas Number: 30100-33-5

PubChem CID: 749613

Max Phase: Preclinical

Molecular Formula: C12H7BrO2

Molecular Weight: 263.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C=CC(=O)C(c2ccc(Br)cc2)=C1

Standard InChI:  InChI=1S/C12H7BrO2/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H

Standard InChI Key:  DCXJTWHQLXIVPH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.3569   -9.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557  -10.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701  -10.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860  -10.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832   -9.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683   -9.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449  -10.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314  -10.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193  -10.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143  -11.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278  -11.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462  -11.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -9.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244  -12.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -9.0834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  2  7  1  0
  8 13  2  0
 11 14  2  0
  5 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4642804

   4'-Bromo-[1,1'-biphenyl]-2,5-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 263.09

Molecular Weight (Monoisotopic): 261.9629

AlogP: 2.54

#Rotatable Bonds: 1

Polar Surface Area: 34.14

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.73

Np Likeness Score: 0.78

References

1. Hou Z, Min W, Zhang R, Niu A, Li Y, Cao L, Han J, Luo C, Yang P, Ding H..  (2020)  Lead discovery, chemical optimization, and biological evaluation studies of novel histone methyltransferase SET7 small-molecule inhibitors.,  30  (9): [PMID:32173197] [10.1016/j.bmcl.2020.127061]

Source

Source(1):

• Scientific Literature