2-(butyldisulfanyl)pyridine

ID: ALA4784534

Cas Number: 24367-41-7

PubChem CID: 45116400

Max Phase: Preclinical

Molecular Formula: C9H13NS2

Molecular Weight: 199.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCSSc1ccccn1

Standard InChI:  InChI=1S/C9H13NS2/c1-2-3-8-11-12-9-6-4-5-7-10-9/h4-7H,2-3,8H2,1H3

Standard InChI Key:  FFXYVVMUPFZHBT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.0445  -12.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433  -13.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514  -14.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610  -13.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582  -12.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496  -12.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694  -14.2066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765  -13.7969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848  -14.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919  -13.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002  -14.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7073  -13.7925    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
M  END

Alternative Forms

1. Parent:

   

   ALA4784534

   2-(Butyldisulfanyl)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: 199.34

Molecular Weight (Monoisotopic): 199.0489

AlogP: 3.62

#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: 3.64

CX LogD: 3.64

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.53

Np Likeness Score: -0.66

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