Dihexylcarbamodithioate sodium salt

ID: ALA2023722

Chembl Id: CHEMBL2023722

PubChem CID: 23671974

Max Phase: Preclinical

Molecular Formula: C13H26NNaS2

Molecular Weight: 261.50

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Dihexylcarbamodithioate Sodium Salt | Sodium Dihexylcarbamodithioate | CHEMBL2023722|dihexylcarbamodithioic acid|Sodium Dihexylcarbamodithioate|SCHEMBL5744516|Dihexylcarbamodithioate Sodium Salt

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

Standard InChI:  InChI=1S/C13H27NS2.Na/c1-3-5-7-9-11-14(13(15)16)12-10-8-6-4-2;/h3-12H2,1-2H3,(H,15,16);/q;+1/p-1

Standard InChI Key:  QEXSIPMRPUULGY-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: 261.50

Molecular Weight (Monoisotopic): 261.1585

AlogP: 4.66

#Rotatable Bonds: 10

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: 5.72

CX LogD: 4.58

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.35

Np Likeness Score: -0.37

References

1. Carta F, Aggarwal M, Maresca A, Scozzafava A, McKenna R, Masini E, Supuran CT..  (2012)  Dithiocarbamates strongly inhibit carbonic anhydrases and show antiglaucoma action in vivo.,  55  (4): [PMID:22276570] [10.1021/jm300031j]

2. Syrjänen L, Tolvanen ME, Hilvo M, Vullo D, Carta F, Supuran CT, Parkkila S..  (2013)  Characterization, bioinformatic analysis and dithiocarbamate inhibition studies of two new α-carbonic anhydrases, CAH1 and CAH2, from the fruit fly Drosophila melanogaster.,  21  (6): [PMID:22989910] [10.1016/j.bmc.2012.08.046]

3. 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