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ID: ALA4107048
Max Phase: Preclinical
Molecular Formula: C9H16N2O3S
Molecular Weight: 232.31
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCNC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1
Standard InChI: InChI=1S/C9H16N2O3S/c1-2-10-9-11-5-3-6(13)7(4-12)14-8(5)15-9/h5-8,12-13H,2-4H2,1H3,(H,10,11)/t5-,6+,7-,8-/m1/s1
Standard InChI Key: WYAROEYZBMXNIZ-ULAWRXDQSA-N
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
Properties Molecular Weight: 232.31Molecular Weight (Monoisotopic): 232.0882AlogP: -0.46#Rotatable Bonds: 2Polar Surface Area: 74.08Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.94CX Basic pKa: 7.86CX LogP: -0.32CX LogD: -0.91Aromatic Rings: 0Heavy Atoms: 15QED Weighted: 0.60Np Likeness Score: 0.77
References 1. (2016) Selective glycosidase inhibitors and uses thereof, 2. Selnick HG, Hess JF, Tang C, Liu K, Schachter JB, Ballard JE, Marcus J, Klein DJ, Wang X, Pearson M, Savage MJ, Kaul R, Li TS, Vocadlo DJ, Zhou Y, Zhu Y, Mu C, Wang Y, Wei Z, Bai C, Duffy JL, McEachern EJ.. (2019) Discovery of MK-8719, a Potent O-GlcNAcase Inhibitor as a Potential Treatment for Tauopathies., 62 (22): [PMID:31487175 ] [10.1021/acs.jmedchem.9b01090 ]
