2-(decyldisulfanyl)pyridine

ID: ALA4760992

Cas Number: 247900-75-0

PubChem CID: 22639905

Max Phase: Preclinical

Molecular Formula: C15H25NS2

Molecular Weight: 283.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCSSc1ccccn1

Standard InChI:  InChI=1S/C15H25NS2/c1-2-3-4-5-6-7-8-11-14-17-18-15-12-9-10-13-16-15/h9-10,12-13H,2-8,11,14H2,1H3

Standard InChI Key:  IWXAIQPLNWTZLA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   11.9304  -13.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9293  -14.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373  -14.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470  -14.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3441  -13.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6355  -13.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0553  -14.7391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7624  -14.3294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4707  -14.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1778  -14.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8861  -14.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5932  -14.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3016  -14.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0086  -14.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7170  -14.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4240  -14.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1324  -14.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8395  -14.3182    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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760992

   2-(Decyldisulfaneyl)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: 283.51

Molecular Weight (Monoisotopic): 283.1428

AlogP: 5.96

#Rotatable Bonds: 11

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.53

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.37

Np Likeness Score: -0.31

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