sodium piperidine-1-carbodithioate

ID: ALA3961220

Chembl Id: CHEMBL3961220

Cas Number: 873-57-4

PubChem CID: 10899319

Max Phase: Preclinical

Molecular Formula: C6H10NNaS2

Molecular Weight: 161.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C([S-])N1CCCCC1.[Na+]

Standard InChI:  InChI=1S/C6H11NS2.Na/c8-6(9)7-4-2-1-3-5-7;/h1-5H2,(H,8,9);/q;+1/p-1

Standard InChI Key:  RPDVFFALGUJAPM-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: 161.29

Molecular Weight (Monoisotopic): 161.0333

AlogP: 1.69

#Rotatable Bonds: ┄

Polar Surface Area: 3.24

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.00

CX Basic pKa: ┄

CX LogP: 2.14

CX LogD: 1.00

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.43

Np Likeness Score: -0.94

References

1. Vullo D, Del Prete S, Nocentini A, Osman SM, AlOthman Z, Capasso C, Bozdag M, Carta F, Gratteri P, Supuran CT..  (2017)  Dithiocarbamates effectively inhibit the β-carbonic anhydrase from the dandruff-producing fungus Malassezia globosa.,  25  (3): [PMID:28057408] [10.1016/j.bmc.2016.12.040]

2. 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