1-(4-(4-bromophenyl)butyl)-1H-imidazole

ID: ALA4456149

Cas Number: 1093058-52-6

PubChem CID: 57775660

Product Number: H647246, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H15BrN2

Molecular Weight: 279.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1ccc(CCCCn2ccnc2)cc1

Standard InChI:  InChI=1S/C13H15BrN2/c14-13-6-4-12(5-7-13)3-1-2-9-16-10-8-15-11-16/h4-8,10-11H,1-3,9H2

Standard InChI Key:  FZNINMHMRBYDPR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   35.2534  -11.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2522  -11.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9603  -12.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6699  -11.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6671  -11.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9585  -10.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3702  -10.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5442  -12.3545    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   38.0797  -11.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7856  -10.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4951  -11.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2010  -10.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9487  -11.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4929  -10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0812   -9.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2827   -9.8839    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
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4456149

   Heme Oxygenase-1-IN-1

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: 279.18

Molecular Weight (Monoisotopic): 278.0419

AlogP: 3.67

#Rotatable Bonds: 5

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.54

CX LogP: 3.75

CX LogD: 3.71

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -1.27

References

1. Salerno L, Floresta G, Ciaffaglione V, Gentile D, Margani F, Turnaturi R, Rescifina A, Pittalà V..  (2019)  Progress in the development of selective heme oxygenase-1 inhibitors and their potential therapeutic application.,  167  [PMID:30784878] [10.1016/j.ejmech.2019.02.027]

Source

Source(1):

• Scientific Literature