Heptyl diethylcarbamo(dithioperoxo)thioate

ID: ALA4227290

Chembl Id: CHEMBL4227290

PubChem CID: 145968618

Max Phase: Preclinical

Molecular Formula: C12H25NS3

Molecular Weight: 279.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H25NS3/c1-4-7-8-9-10-11-15-16-12(14)13(5-2)6-3/h4-11H2,1-3H3

Standard InChI Key:  LGZOHACUFLJANX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4227290

   ---

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: 279.54

Molecular Weight (Monoisotopic): 279.1149

AlogP: 4.96

#Rotatable Bonds: 9

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: 5.39

CX LogD: 5.39

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.33

Np Likeness Score: -0.61

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