sodium dioctylcarbamodithioate

ID: ALA4293432

Chembl Id: CHEMBL4293432

Cas Number: 41776-15-2

PubChem CID: 23673594

Max Phase: Preclinical

Molecular Formula: C17H34NNaS2

Molecular Weight: 317.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCN(CCCCCCCC)C(=S)[S-].[Na+]

Standard InChI:  InChI=1S/C17H35NS2.Na/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,19,20);/q;+1/p-1

Standard InChI Key:  LAHATCIHENQQOP-UHFFFAOYSA-M

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: 317.61

Molecular Weight (Monoisotopic): 317.2211

AlogP: 6.22

#Rotatable Bonds: 14

Polar Surface Area: 3.24

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.00

CX Basic pKa: ┄

CX LogP: 7.50

CX LogD: 6.36

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.23

Np Likeness Score: -0.30

References

1. Wang MM, Chu WC, Yang Y, Yang QQ, Qin SS, Zhang E..  (2018)  Dithiocarbamates: Efficient metallo-β-lactamase inhibitors with good antibacterial activity when combined with meropenem.,  28  (21): [PMID:30262427] [10.1016/j.bmcl.2018.09.028]

Source

Source(1):

• Scientific Literature