1-(4-phenylbutyl)-1H-imidazole

ID: ALA4520773

PubChem CID: 21990225

Max Phase: Preclinical

Molecular Formula: C13H16N2

Molecular Weight: 200.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CCCCn2ccnc2)cc1

Standard InChI:  InChI=1S/C13H16N2/c1-2-6-13(7-3-1)8-4-5-10-15-11-9-14-12-15/h1-3,6-7,9,11-12H,4-5,8,10H2

Standard InChI Key:  VLQXHSPYBGQSGF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   23.0040  -12.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7131  -12.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4194  -12.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1655  -12.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7103  -12.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2994  -11.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5007  -11.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2976  -12.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5886  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8822  -12.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1765  -12.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4705  -12.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4727  -13.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1867  -14.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8897  -13.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520773

   1-(4-phenylbutyl)-1H-imidazole

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: 200.28

Molecular Weight (Monoisotopic): 200.1313

AlogP: 2.91

#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: 2.98

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.68

Np Likeness Score: -1.18

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