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ID: ALA2023166
Max Phase: Preclinical
Molecular Formula: C7H13KN2OS2
Molecular Weight: 206.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): Potassium 2'-Morpholinoethylcarbamodithioate | Potassium 2-Morpholinoethylcarbamodithioate
Synonyms from Alternative Forms(2):
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
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase XII 6231 Activities
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Associated Targets(non-human)
Carbonic anhydrase 2, isoform A 28 Activities
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Carbonic anhydrase 1 28 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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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: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.77 | CX Basic pKa: 6.22 | CX LogP: 0.42 | CX LogD: -0.18 |
| Aromatic Rings: 0 | 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):