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Dipropylcarbamodithioate sodium salt ID: ALA2023720
Chembl Id: CHEMBL2023720
Cas Number: 4143-50-4
PubChem CID: 539731
Max Phase: Preclinical
Molecular Formula: C7H14NNaS2
Molecular Weight: 177.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: Dipropylcarbamodithioate Sodium Salt | Sodium Dipropylcarbamodithioate | Sodium dipropyldithiocarbamate|Carbamodithioic acid, dipropyl-, sodium salt|4143-50-4|dipropylcarbamodithioic acid|CHEMBL2023720|NSC658779|SCHEMBL701335|Sodium Dipropylcarbamodithioate|DTXSID50194347|Dipropylcarbamodithioate Sodium Salt|Sodium N,N-di-n-propyl dithiocarbamate
Canonical SMILES: CCCN(CCC)C(=S)[S-].[Na+]
Standard InChI: InChI=1S/C7H15NS2.Na/c1-3-5-8(6-4-2)7(9)10;/h3-6H2,1-2H3,(H,9,10);/q;+1/p-1
Standard InChI Key: ILNWEIMZWZNAKF-UHFFFAOYSA-M
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 177.34Molecular Weight (Monoisotopic): 177.0646AlogP: 2.32#Rotatable Bonds: 4Polar Surface Area: 3.24Molecular Species: ACIDHBA: 1HBD: 1#RO5 Violations: ┄HBA (Lipinski): 1HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.00CX Basic pKa: ┄CX LogP: 3.05CX LogD: 1.91Aromatic Rings: ┄Heavy Atoms: 10QED Weighted: 0.52Np Likeness Score: -1.24
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 ]