Benzyl diethylcarbamo(dithioperoxo)thioate

ID: ALA4227502

Chembl Id: CHEMBL4227502

PubChem CID: 19838565

Max Phase: Preclinical

Molecular Formula: C12H17NS3

Molecular Weight: 271.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=S)SSCc1ccccc1

Standard InChI:  InChI=1S/C12H17NS3/c1-3-13(4-2)12(14)16-15-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

Standard InChI Key:  LOJROUTWDSGAIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4227502

   benzylsulfanyl N,N-diethylcarbamodithioate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 271.48

Molecular Weight (Monoisotopic): 271.0523

AlogP: 4.19

#Rotatable Bonds: 5

Polar Surface Area: 3.24

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: -0.93

References

1. Sheppard JG, Frazier KR, Saralkar P, Hossain MF, Geldenhuys WJ, Long TE..  (2018)  Disulfiram-based disulfides as narrow-spectrum antibacterial agents.,  28  (8): [PMID:29571571] [10.1016/j.bmcl.2018.03.023]

Source

Source(1):

• Scientific Literature