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sodium tetradecylcarbamodithioate ID: ALA4278702
Chembl Id: CHEMBL4278702
PubChem CID: 145979154
Max Phase: Preclinical
Molecular Formula: C15H30NNaS2
Molecular Weight: 289.55
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCCCCCNC(=S)[S-].[Na+]
Standard InChI: InChI=1S/C15H31NS2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15(17)18;/h2-14H2,1H3,(H2,16,17,18);/q;+1/p-1
Standard InChI Key: UZNNKYOZQQKDPP-UHFFFAOYSA-M
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: 289.55Molecular Weight (Monoisotopic): 289.1898AlogP: 5.49#Rotatable Bonds: 13Polar Surface Area: 12.03Molecular Species: ACIDHBA: 1HBD: 2#RO5 Violations: 1HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 2.04CX Basic pKa: ┄CX LogP: 6.84CX LogD: 5.70Aromatic Rings: ┄Heavy Atoms: 18QED Weighted: 0.26Np Likeness Score: -0.24
References 1. Wang MM, Chu WC, Yang Y, Yang QQ, Qin SS, Zhang E.. (2018) Dithiocarbamates: Efficient metallo-β-lactamase inhibitors with good antibacterial activity when combined with meropenem., 28 (21): [PMID:30262427 ] [10.1016/j.bmcl.2018.09.028 ]