1-(6-phenylhexyl)-1H-imidazole

ID: ALA4536337

PubChem CID: 53746421

Max Phase: Preclinical

Molecular Formula: C15H20N2

Molecular Weight: 228.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CCCCCCn2ccnc2)cc1

Standard InChI:  InChI=1S/C15H20N2/c1(2-7-12-17-13-11-16-14-17)4-8-15-9-5-3-6-10-15/h3,5-6,9-11,13-14H,1-2,4,7-8,12H2

Standard InChI Key:  YDKUBGYPNQFXAJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   23.3757  -22.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0896  -22.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7994  -22.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5491  -22.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0970  -22.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6806  -21.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8781  -21.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6701  -22.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9562  -22.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2465  -22.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5326  -22.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8228  -22.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1105  -22.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4012  -22.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4050  -23.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1238  -24.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8302  -23.7913    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  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4536337

   1-(6-Phenylhexyl)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: 228.34

Molecular Weight (Monoisotopic): 228.1626

AlogP: 3.69

#Rotatable Bonds: 7

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: 3.87

CX LogD: 3.83

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: -0.98

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