3-(2-pyridyldisulfanyl)propanoic acid

ID: ALA4780468

Cas Number: 68617-64-1

PubChem CID: 11806088

Product Number: P304388, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H9NO2S2

Molecular Weight: 215.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCSSc1ccccn1

Standard InChI:  InChI=1S/C8H9NO2S2/c10-8(11)4-6-12-13-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11)

Standard InChI Key:  DJBRKGZFUXKLKO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.6485    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    0.4112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    0.4132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.8229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    0.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -0.3996    0.0000 O   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
 11 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4780468

   3-(2-Pyridyldithio)propanoic Acid

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: 215.30

Molecular Weight (Monoisotopic): 215.0075

AlogP: 2.30

#Rotatable Bonds: 5

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.76

CX Basic pKa: 2.41

CX LogP: 1.76

CX LogD: -1.30

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.60

Np Likeness Score: -0.42

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