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(R)-N-(4-Ethynyl)benzyl)2-Acetamido-3-(2-isothiocyanatoethoxy)propionamide ID: ALA1093108
Chembl Id: CHEMBL1093108
PubChem CID: 44543131
Max Phase: Preclinical
Molecular Formula: C17H19N3O3S
Molecular Weight: 345.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C#Cc1ccc(CNC(=O)[C@@H](COCCN=C=S)NC(C)=O)cc1
Standard InChI: InChI=1S/C17H19N3O3S/c1-3-14-4-6-15(7-5-14)10-19-17(22)16(20-13(2)21)11-23-9-8-18-12-24/h1,4-7,16H,8-11H2,2H3,(H,19,22)(H,20,21)/t16-/m1/s1
Standard InChI Key: WHPQMAMYFFEOHW-MRXNPFEDSA-N
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: 345.42Molecular Weight (Monoisotopic): 345.1147AlogP: 0.91#Rotatable Bonds: 9Polar Surface Area: 79.79Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.93CX Basic pKa: 0.14CX LogP: 1.03CX LogD: 1.03Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.30Np Likeness Score: -0.59
References 1. Park KD, Morieux P, Salomé C, Cotten SW, Reamtong O, Eyers C, Gaskell SJ, Stables JP, Liu R, Kohn H.. (2009) Lacosamide isothiocyanate-based agents: novel agents to target and identify lacosamide receptors., 52 (21): [PMID:19795888 ] [10.1021/jm9012054 ]