1-(2-(benzylthio)ethyl)-1H-imidazole

ID: ALA4539662

PubChem CID: 58580501

Max Phase: Preclinical

Molecular Formula: C12H14N2S

Molecular Weight: 218.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CSCCn2ccnc2)cc1

Standard InChI:  InChI=1S/C12H14N2S/c1-2-4-12(5-3-1)10-15-9-8-14-7-6-13-11-14/h1-7,11H,8-10H2

Standard InChI Key:  MBFGHLOSHFHFMM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   32.3481  -11.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0571  -11.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7635  -11.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5095  -11.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0544  -11.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6435  -10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8448  -10.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6417  -11.8465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.9327  -11.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2263  -11.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5205  -11.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8146  -11.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8168  -12.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5308  -13.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2337  -12.6623    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:

   

   ALA4539662

   1-(2-Benzylsulfanylethyl)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: 218.32

Molecular Weight (Monoisotopic): 218.0878

AlogP: 2.82

#Rotatable Bonds: 5

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.52

CX LogP: 2.49

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.72

Np Likeness Score: -1.84

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