S-(heptylthio)-2-pyridine

ID: ALA4760870

PubChem CID: 142928612

Max Phase: Preclinical

Molecular Formula: C12H19NS2

Molecular Weight: 241.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCSSc1ccccn1

Standard InChI:  InChI=1S/C12H19NS2/c1-2-3-4-5-8-11-14-15-12-9-6-7-10-13-12/h6-7,9-10H,2-5,8,11H2,1H3

Standard InChI Key:  BPHILGCQHPNBAS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   19.8423   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8412   -2.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5492   -3.3251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2589   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2560   -2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5474   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9672   -3.3231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6743   -2.9134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.3826   -3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0897   -2.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7980   -3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5051   -2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2135   -3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9205   -2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6289   -3.3143    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
M  END

Alternative Forms

1. Parent:

   

   ALA4760870

   ---

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: 241.42

Molecular Weight (Monoisotopic): 241.0959

AlogP: 4.79

#Rotatable Bonds: 8

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: 4.97

CX LogD: 4.97

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.48

Np Likeness Score: -0.37

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