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

Alternative Forms

  1. Parent:

    ALA4581955

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Associated Targets(Human)

CTSD Tchem Cathepsin D (3201 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CTSE Tchem Cathepsin E (189 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

PMII Plasmepsin 2 (774 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmepsin 4 (112 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 554.74Molecular Weight (Monoisotopic): 554.1698AlogP: 7.09#Rotatable Bonds: 10
Polar Surface Area: 52.61Molecular Species: BASEHBA: 7HBD: 1
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.31CX LogP: 7.43CX LogD: 5.54
Aromatic 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]

Source