Octyl diethylcarbamo(dithioperoxo)thioate

ID: ALA4225275

Chembl Id: CHEMBL4225275

PubChem CID: 145969447

Max Phase: Preclinical

Molecular Formula: C13H27NS3

Molecular Weight: 293.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCSSC(=S)N(CC)CC

Standard InChI:  InChI=1S/C13H27NS3/c1-4-7-8-9-10-11-12-16-17-13(15)14(5-2)6-3/h4-12H2,1-3H3

Standard InChI Key:  IKUIZPRXLHXNBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4225275

   ---

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: 293.57

Molecular Weight (Monoisotopic): 293.1306

AlogP: 5.36

#Rotatable Bonds: 10

Polar Surface Area: 3.24

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.83

CX LogD: 5.83

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.30

Np Likeness Score: -0.58

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