2-(1,2-dimethylpropyldisulfanyl)pyridine

ID: ALA4777351

PubChem CID: 117618905

Max Phase: Preclinical

Molecular Formula: C10H15NS2

Molecular Weight: 213.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C(C)SSc1ccccn1

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

Standard InChI Key:  WFUIOGKXPQEKGS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   32.5357  -14.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5346  -14.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2493  -15.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9658  -14.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9629  -14.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2475  -13.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6808  -15.3589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.3947  -14.9453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.1098  -15.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1111  -16.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8236  -14.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5388  -15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8223  -14.1181    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
  9 11  1  0
 11 12  1  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777351

   2-(3-Methylbutan-2-yldisulfanyl)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: 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: 3.95

CX LogD: 3.95

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: -0.48

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