potassium 2'-morpholinoethylcarbamodithioate

ID: ALA2023166

Chembl Id: CHEMBL2023166

PubChem CID: 57326133

Max Phase: Preclinical

Molecular Formula: C7H13KN2OS2

Molecular Weight: 206.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Potassium 2'-Morpholinoethylcarbamodithioate | Potassium 2-Morpholinoethylcarbamodithioate | CHEMBL2023166|SCHEMBL14844088|2-morpholinoethylcarbamodithioic acid|Potassium 2-Morpholinoethylcarbamodithioate|Potassium 2'-Morpholinoethylcarbamodithioate

Canonical SMILES:  S=C([S-])NCCN1CCOCC1.[K+]

Standard InChI:  InChI=1S/C7H14N2OS2.K/c11-7(12)8-1-2-9-3-5-10-6-4-9;/h1-6H2,(H2,8,11,12);/q;+1/p-1

Standard InChI Key:  JUNCXRPXPUEZCJ-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: 206.34

Molecular Weight (Monoisotopic): 206.0548

AlogP: 0.12

#Rotatable Bonds: 3

Polar Surface Area: 24.50

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.77

CX Basic pKa: 6.22

CX LogP: 0.42

CX LogD: -0.18

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.51

Np Likeness Score: -2.09

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]

Source

Source(1):

• Scientific Literature