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ID: ALA4875563
Max Phase: Preclinical
Molecular Formula: C20H18N2O5
Molecular Weight: 366.37
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1cc2cc(O)c(O)cc2o1
Standard InChI: InChI=1S/C20H18N2O5/c23-15-9-12-10-18(27-17(12)11-16(15)24)20(26)22-8-4-7-14(22)19(25)21-13-5-2-1-3-6-13/h1-3,5-6,9-11,14,23-24H,4,7-8H2,(H,21,25)/t14-/m0/s1
Standard InChI Key: LZGLYQJZXIDNFD-AWEZNQCLSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 366.37Molecular Weight (Monoisotopic): 366.1216AlogP: 3.09#Rotatable Bonds: 3Polar Surface Area: 103.01Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.33CX Basic pKa: CX LogP: 2.27CX LogD: 2.23Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.62Np Likeness Score: -0.90
References 1. Maus H, Barthels F, Hammerschmidt SJ, Kopp K, Millies B, Gellert A, Ruggieri A, Schirmeister T.. (2021) SAR of novel benzothiazoles targeting an allosteric pocket of DENV and ZIKV NS2B/NS3 proteases., 47 [PMID:34509861 ] [10.1016/j.bmc.2021.116392 ]
