2-(isobutyldisulfanyl)pyridine

ID: ALA4758339

PubChem CID: 121263302

Max Phase: Preclinical

Molecular Formula: C9H13NS2

Molecular Weight: 199.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CSSc1ccccn1

Standard InChI:  InChI=1S/C9H13NS2/c1-8(2)7-11-12-9-5-3-4-6-10-9/h3-6,8H,7H2,1-2H3

Standard InChI Key:  MIYWAMVNAQMUPP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   10.0608  -18.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0596  -19.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7677  -20.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4773  -19.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4745  -18.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659  -18.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1857  -20.1045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8927  -19.6947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6011  -20.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3082  -19.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0165  -20.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3069  -18.8753    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
 10 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758339

   ---

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: 3.48

#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: 2.53

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.69

Np Likeness Score: -0.71

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