ID: ALA2023163
Max Phase: Preclinical
Molecular Formula: C5H9KN2OS2
Molecular Weight: 178.28
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Potassium Morpholinocarbamodithioate
Synonyms from Alternative Forms(1):
Canonical SMILES: S=C([S-])NN1CCOCC1.[K+]
Standard InChI: InChI=1S/C5H10N2OS2.K/c9-5(10)6-7-1-3-8-4-2-7;/h1-4H2,(H2,6,9,10);/q;+1/p-1
Standard InChI Key: BAUKDOWGIXJRLA-UHFFFAOYSA-M
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 178.28 | Molecular Weight (Monoisotopic): 178.0235 | AlogP: 0.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.50 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.91 | CX Basic pKa: 0.73 | CX LogP: 0.31 | CX LogD: -0.65 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.44 | Np Likeness Score: -1.32 |
| 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(1):
