ID: ALA2023719
Max Phase: Preclinical
Molecular Formula: C9H18NNaS2
Molecular Weight: 205.39
Molecule Type: Small molecule
Associated Items:
Synonyms (2): Diisobutylcarbodithioic Acid Sodium Salt | Sodium Diisobutylcarbamodithioate
Synonyms from Alternative Forms(2):
Canonical SMILES: CC(C)CN(CC(C)C)C(=S)[S-].[Na+]
Standard InChI: InChI=1S/C9H19NS2.Na/c1-7(2)5-10(9(11)12)6-8(3)4;/h7-8H,5-6H2,1-4H3,(H,11,12);/q;+1/p-1
Standard InChI Key: IUAIJFLWVIJYQA-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: 205.39 | Molecular Weight (Monoisotopic): 205.0959 | AlogP: 2.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.00 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 2.64 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.56 | Np Likeness Score: -1.05 |
| 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):
