Pentyl diethylcarbamo(dithioperoxo)thioate

ID: ALA4227165

Chembl Id: CHEMBL4227165

PubChem CID: 145970412

Max Phase: Preclinical

Molecular Formula: C10H21NS3

Molecular Weight: 251.49

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H21NS3/c1-4-7-8-9-13-14-10(12)11(5-2)6-3/h4-9H2,1-3H3

Standard InChI Key:  FIQUHOCUNHYYDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4227165

   ---

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: 251.49

Molecular Weight (Monoisotopic): 251.0836

AlogP: 4.18

#Rotatable Bonds: 7

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: 4.50

CX LogD: 4.50

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.38

Np Likeness Score: -0.78

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