ID: ALA2023728

Max Phase: Preclinical

Molecular Formula: C6H8N2Na2S4

Molecular Weight: 238.43

Molecule Type: Small molecule

Representations

Synonyms (2): Piperazinecarbamodithioate Disodium Salt | Sodium Piperazine-1,4-Bis(Carbodithioate)
Synonyms from Alternative Forms(2):

Canonical SMILES:  S=C([S-])N1CCN(C(=S)[S-])CC1.[Na+].[Na+]

Standard InChI:  InChI=1S/C6H10N2S4.2Na/c9-5(10)7-1-2-8(4-3-7)6(11)12;;/h1-4H2,(H,9,10)(H,11,12);;/q;2*+1/p-2

Standard InChI Key:  ZCVJLQSBJNPBQE-UHFFFAOYSA-L

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

Properties

Molecular Weight: 238.43

Molecular Weight (Monoisotopic): 237.9727

AlogP: 1.03

#Rotatable Bonds: 0

Polar Surface Area: 6.48

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.69

CX Basic pKa:

CX LogP: 2.24

CX LogD: -0.04

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.48

Np Likeness Score: -0.66

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