3-(2,4-dibromophenylamino)-6,6-dimethylcyclohex-2-enone

ID: ALA3125602

PubChem CID: 76328999

Max Phase: Preclinical

Molecular Formula: C14H15Br2NO

Molecular Weight: 373.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(Nc2ccc(Br)cc2Br)=CC1=O

Standard InChI:  InChI=1S/C14H15Br2NO/c1-14(2)6-5-10(8-13(14)18)17-12-4-3-9(15)7-11(12)16/h3-4,7-8,17H,5-6H2,1-2H3

Standard InChI Key:  ILCDCCOTUJJPOU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.6246   -6.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2121   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0372   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126   -4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3366   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3366   -4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246   -4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0505   -6.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246   -3.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3391   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0524   -3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7663   -3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7668   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3363   -2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4822   -2.0021    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6187   -2.0013    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  4  5  1  0
  4  8  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3125602

   3-(2,4-Dibromoanilino)-6,6-dimethylcyclohex-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: 373.09

Molecular Weight (Monoisotopic): 370.9520

AlogP: 4.90

#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: 4.73

CX LogD: 4.73

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: 0.25

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