1-(4-benzylphenyl)-2-(1H-imidazol-1-yl)ethanone

ID: ALA4520367

PubChem CID: 58580470

Max Phase: Preclinical

Molecular Formula: C18H16N2O

Molecular Weight: 276.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1ccnc1)c1ccc(Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C18H16N2O/c21-18(13-20-11-10-19-14-20)17-8-6-16(7-9-17)12-15-4-2-1-3-5-15/h1-11,14H,12-13H2

Standard InChI Key:  QZTKHPOFALWKGE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   24.7987   -5.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5124   -5.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2222   -5.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2195   -4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5012   -3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7943   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9293   -3.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6391   -4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9210   -3.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3488   -3.9054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985   -4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6464   -3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2300   -2.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4275   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0884   -5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0915   -6.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3800   -6.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -7.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0966   -8.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8092   -7.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8030   -6.7910    0.0000 C   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
  1 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520367

   1-(4-Benzylphenyl)-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: 276.34

Molecular Weight (Monoisotopic): 276.1263

AlogP: 3.36

#Rotatable Bonds: 5

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: 3.40

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.03

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