1-(4'-bromobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethanone

ID: ALA4568996

PubChem CID: 49779466

Max Phase: Preclinical

Molecular Formula: C17H13BrN2O

Molecular Weight: 341.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1ccnc1)c1ccc(-c2ccc(Br)cc2)cc1

Standard InChI:  InChI=1S/C17H13BrN2O/c18-16-7-5-14(6-8-16)13-1-3-15(4-2-13)17(21)11-20-10-9-19-12-20/h1-10,12H,11H2

Standard InChI Key:  FKOCPQACEHKSNI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   14.1632   -6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1621   -6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8701   -7.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5798   -6.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5770   -6.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8683   -5.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   -5.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9896   -6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6953   -5.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6927   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9785   -4.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2757   -4.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3983   -4.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1081   -4.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3941   -3.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -4.3759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5593   -4.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1030   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6908   -3.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8924   -3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4541   -7.2574    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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  2 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4568996

   1-[4-(4-Bromophenyl)phenyl]-2-imidazol-1-ylethanone

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: 341.21

Molecular Weight (Monoisotopic): 340.0211

AlogP: 4.20

#Rotatable Bonds: 4

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: 3.73

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.20

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