2-(isopentyldisulfanyl)pyridine

ID: ALA4758790

PubChem CID: 20583793

Max Phase: Preclinical

Molecular Formula: C10H15NS2

Molecular Weight: 213.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCSSc1ccccn1

Standard InChI:  InChI=1S/C10H15NS2/c1-9(2)6-8-12-13-10-5-3-4-7-11-10/h3-5,7,9H,6,8H2,1-2H3

Standard InChI Key:  YGKAFHSGYYWGLH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   17.7292  -19.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7280  -19.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4361  -20.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1457  -19.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1429  -19.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4343  -18.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8541  -20.3315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5611  -19.9217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.2695  -20.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9765  -19.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6849  -20.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3920  -19.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6862  -21.1442    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  1  0
 11 12  1  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758790

   2-(3-Methylbutyldisulfanyl)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: 213.37

Molecular Weight (Monoisotopic): 213.0646

AlogP: 3.87

#Rotatable Bonds: 5

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: 2.53

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.54

Np Likeness Score: -0.46

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