Diethylcarbamo(dithioperoxo)thioate

ID: ALA1097571

Chembl Id: CHEMBL1097571

PubChem CID: 46700805

Max Phase: Preclinical

Molecular Formula: C11H23NS3

Molecular Weight: 265.51

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Diethylcarbamo(dithioperoxo)thioate | hexyl diethylcarbamo(dithioperoxo)thioate|SCHEMBL2234530|CHEMBL1097571|Diethylcarbamo(dithioperoxo)thioate|NSC749792|NSC-749792

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

Standard InChI:  InChI=1S/C11H23NS3/c1-4-7-8-9-10-14-15-11(13)12(5-2)6-3/h4-10H2,1-3H3

Standard InChI Key:  JMAKJOJFVMKPEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1097571

   DIETHYLCARBAMO(DITHIOPEROXO)THIOATE

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: 265.51

Molecular Weight (Monoisotopic): 265.0993

AlogP: 4.57

#Rotatable Bonds: 8

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: 4.94

CX LogD: 4.94

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.36

Np Likeness Score: -0.65

References

1. Brahemi G, Kona FR, Fiasella A, Buac D, Soukupová J, Brancale A, Burger AM, Westwell AD..  (2010)  Exploring the structural requirements for inhibition of the ubiquitin E3 ligase breast cancer associated protein 2 (BCA2) as a treatment for breast cancer.,  53  (7): [PMID:20222671] [10.1021/jm901757t]

2. 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