3-(2,4-dibromophenylamino)cyclohex-2-enone

ID: ALA3125604

PubChem CID: 76336283

Max Phase: Preclinical

Molecular Formula: C12H11Br2NO

Molecular Weight: 345.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=C(Nc2ccc(Br)cc2Br)CCC1

Standard InChI:  InChI=1S/C12H11Br2NO/c13-8-4-5-12(11(14)6-8)15-9-2-1-3-10(16)7-9/h4-7,15H,1-3H2

Standard InChI Key:  UQPKWKUZRQMMHE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.6042  -14.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042  -15.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162  -15.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281  -15.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281  -14.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162  -14.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421  -15.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162  -13.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307  -13.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439  -13.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578  -13.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584  -12.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388  -11.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278  -12.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737  -11.8602    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3102  -11.8594    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3125604

   3-(2,4-Dibromoanilino)cyclohex-2-en-1-one

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: 345.03

Molecular Weight (Monoisotopic): 342.9207

AlogP: 4.26

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.87

Np Likeness Score: -0.67

References

1. Edafiogho IO, Qaddoumi MG, Ananthalakshmi KV, Phillips OA, Kombian SB..  (2014)  Synthesis, neuronal activity and mechanisms of action of halogenated enaminones.,  76  [PMID:24565570] [10.1016/j.ejmech.2014.02.002]

Source

Source(1):

• Scientific Literature