(R)-N-(4-Isothiocyanato)benzyl 2-Acetamido-3-(prop-2-ynyloxy)propionamide

ID: ALA1089598

Chembl Id: CHEMBL1089598

PubChem CID: 44543130

Max Phase: Preclinical

Molecular Formula: C16H17N3O3S

Molecular Weight: 331.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C#CCOC[C@@H](NC(C)=O)C(=O)NCc1ccc(N=C=S)cc1

Standard InChI:  InChI=1S/C16H17N3O3S/c1-3-8-22-10-15(19-12(2)20)16(21)17-9-13-4-6-14(7-5-13)18-11-23/h1,4-7,15H,8-10H2,2H3,(H,17,21)(H,19,20)/t15-/m1/s1

Standard InChI Key:  MVTYKCOOBXZMAH-OAHLLOKOSA-N

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Dpysl2 Dihydropyrimidinase-related protein 2 (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 331.40Molecular Weight (Monoisotopic): 331.0991AlogP: 1.19#Rotatable Bonds: 8
Polar Surface Area: 79.79Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.70CX Basic pKa: CX LogP: 1.23CX LogD: 1.23
Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.32Np Likeness Score: -1.00

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]

Source