2-(benzyldisulfanyl)pyridine

ID: ALA4757155

PubChem CID: 11333767

Max Phase: Preclinical

Molecular Formula: C12H11NS2

Molecular Weight: 233.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CSSc2ccccn2)cc1

Standard InChI:  InChI=1S/C12H11NS2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13-12/h1-9H,10H2

Standard InChI Key:  ITHVZESJGMUKMC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.3468  -24.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456  -25.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0537  -25.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633  -25.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7605  -24.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519  -24.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4717  -25.6721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1787  -25.2624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8871  -25.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5941  -25.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3012  -25.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0078  -25.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0069  -24.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2936  -24.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900  -24.4460    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
  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:

   

   ALA4757155

   2-(Benzyldisulfanyl)pyridine

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: 233.36

Molecular Weight (Monoisotopic): 233.0333

AlogP: 4.02

#Rotatable Bonds: 4

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.52

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -0.61

References

1. Sheppard JG,McAleer JP,Saralkar P,Geldenhuys WJ,Long TE.  (2018)  Allicin-inspired pyridyl disulfides as antimicrobial agents for multidrug-resistant Staphylococcus aureus.,  143  [PMID:29126733] [10.1016/j.ejmech.2017.10.018]

Source

Source(1):

• Scientific Literature