ID: ALA2023168
Chembl Id: CHEMBL2023168
Cas Number: 5115-14-0
PubChem CID: 23686905
Max Phase: Preclinical
Molecular Formula: C8H8NNaS2
Molecular Weight: 183.30
Molecule Type: Small molecule
Associated Items:
Synonyms: Sodium Benzylcarbamodithioate | Sodium benzyldithiocarbamate|CARBAMIC ACID, BENZYLDITHIO-, MONOSODIUM SALT|5115-14-0|CHEMBL2023168|Sodium N-benzyldithiocarbamate|Benzyldithiocarbamic acid sodium salt|Monosodium (phenylmethyl)carbamodithioate|Carbamodithioic acid, (phenylmethyl)-, monosodium salt|Natrium-benzyldithiocarbamat|Sodium Benzylcarbamodithioate|SCHEMBL9754123|DTXSID70199172|XVKPYTQNRNMGEQ-UHFFFAOYSA-M
Canonical SMILES: S=C([S-])NCc1ccccc1.[Na+]
Standard InChI: InChI=1S/C8H9NS2.Na/c10-8(11)9-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H2,9,10,11);/q;+1/p-1
Standard InChI Key: XVKPYTQNRNMGEQ-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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| Molecular Weight: 183.30 | Molecular Weight (Monoisotopic): 183.0176 | AlogP: 1.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 12.03 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.03 | CX Basic pKa: ┄ | CX LogP: 2.79 | CX LogD: 1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.54 | Np Likeness Score: -1.04 |
| 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] |
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