2-(1H-imidazol-1-yl)-1-(2,3,4-trichlorophenyl)ethanone

ID: ALA4584763

Cas Number: 98164-59-1

PubChem CID: 45123215

Max Phase: Preclinical

Molecular Formula: C11H7Cl3N2O

Molecular Weight: 289.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1ccnc1)c1ccc(Cl)c(Cl)c1Cl

Standard InChI:  InChI=1S/C11H7Cl3N2O/c12-8-2-1-7(10(13)11(8)14)9(17)5-16-4-3-15-6-16/h1-4,6H,5H2

Standard InChI Key:  GBJGCFUUYUYALL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   18.0548  -11.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7643  -12.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4742  -11.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4715  -10.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7532  -10.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0504  -10.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1813  -10.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8952  -10.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1771   -9.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6049  -10.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3546  -10.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9025  -10.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4861   -9.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6836   -9.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1873  -12.1692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.7666  -12.9948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.3445  -12.1771    0.0000 Cl  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
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  3 15  1  0
  2 16  1  0
  1 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4584763

   2-(1H-Imidazol-1-yl)-1-(2,3,4-trichlorophenyl)ethanone

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: 289.55

Molecular Weight (Monoisotopic): 287.9624

AlogP: 3.73

#Rotatable Bonds: 3

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.73

CX LogP: 3.12

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: -1.55

References

1. Intagliata S, Salerno L, Ciaffaglione V, Leonardi C, Fallica AN, Carota G, Amata E, Marrazzo A, Pittalà V, Romeo G..  (2019)  Heme Oxygenase-2 (HO-2) as a therapeutic target: Activators and inhibitors.,  183  [PMID:31550661] [10.1016/j.ejmech.2019.111703]

Source

Source(1):

• Scientific Literature