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(+/-)potassium sec-butylcarbamodithioate ID: ALA2023165
Chembl Id: CHEMBL2023165
PubChem CID: 57326132
Max Phase: Preclinical
Molecular Formula: C5H10KNS2
Molecular Weight: 149.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: (+/-)-Potassium Sec-Butylcarbamodithioate | CHEMBL2023165|sec-butylcarbamodithioic acid|SCHEMBL14844197|(+/-)-Potassium Sec-Butylcarbamodithioate
Canonical SMILES: CCC(C)NC(=S)[S-].[K+]
Standard InChI: InChI=1S/C5H11NS2.K/c1-3-4(2)6-5(7)8;/h4H,3H2,1-2H3,(H2,6,7,8);/q;+1/p-1
Standard InChI Key: BDQTWKJZSWNKAL-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: 149.28Molecular Weight (Monoisotopic): 149.0333AlogP: 1.59#Rotatable Bonds: 2Polar Surface Area: 12.03Molecular Species: ACIDHBA: 1HBD: 2#RO5 Violations: ┄HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.03CX Basic pKa: ┄CX LogP: 2.37CX LogD: 1.22Aromatic Rings: ┄Heavy Atoms: 8QED Weighted: 0.46Np Likeness Score: -1.33
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 ]