S-(pentylthio)-2-pyridine

ID: ALA4742213

PubChem CID: 58493161

Max Phase: Preclinical

Molecular Formula: C10H15NS2

Molecular Weight: 213.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCSSc1ccccn1

Standard InChI:  InChI=1S/C10H15NS2/c1-2-3-6-9-12-13-10-7-4-5-8-11-10/h4-5,7-8H,2-3,6,9H2,1H3

Standard InChI Key:  XEUDEJQEDGGXJE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.8889   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -3.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -3.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138   -3.5171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -3.1074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -3.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362   -3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600   -3.5105    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
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4742213

   2-(Pentyldisulfanyl)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: 4.01

#Rotatable Bonds: 6

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: 4.08

CX LogD: 4.08

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.52

Np Likeness Score: -0.51

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