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2-(2-(4-(3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yloxy)phenoxy)ethylthio)benzo[d]thiazole ID: ALA4581955
Chembl Id: CHEMBL4581955
PubChem CID: 155561681
Max Phase: Preclinical
Molecular Formula: C32H30N2O3S2
Molecular Weight: 554.74
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: c1ccc2cc(COC3C4CCC(N4)C3Oc3ccc(OCCSc4nc5ccccc5s4)cc3)ccc2c1
Standard InChI: InChI=1S/C32H30N2O3S2/c1-2-6-23-19-21(9-10-22(23)5-1)20-36-30-27-15-16-28(33-27)31(30)37-25-13-11-24(12-14-25)35-17-18-38-32-34-26-7-3-4-8-29(26)39-32/h1-14,19,27-28,30-31,33H,15-18,20H2
Standard InChI Key: NDCIMZDNQDARQA-UHFFFAOYSA-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
Calculated Properties Molecular Weight: 554.74Molecular Weight (Monoisotopic): 554.1698AlogP: 7.09#Rotatable Bonds: 10Polar Surface Area: 52.61Molecular Species: BASEHBA: 7HBD: 1#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 9.31CX LogP: 7.43CX LogD: 5.54Aromatic Rings: 5Heavy Atoms: 39QED Weighted: 0.15Np Likeness Score: -0.68
References 1. Cheuka PM, Dziwornu G, Okombo J, Chibale K.. (2020) Plasmepsin Inhibitors in Antimalarial Drug Discovery: Medicinal Chemistry and Target Validation (2000 to Present)., 63 (9): [PMID:31913032 ] [10.1021/acs.jmedchem.9b01622 ]