N-(4-(benzo[d]thiazol-2-yl)phenyl)-2-(4-(3-(benzyloxy)-2-methyl-4-oxopyridin-1(4H)-yl)phenyl)acetamide

ID: ALA5284891

Chembl Id: CHEMBL5284891

Max Phase: Preclinical

Molecular Formula: C34H27N3O3S

Molecular Weight: 557.68

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(OCc2ccccc2)c(=O)ccn1-c1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1

Standard InChI:  InChI=1S/C34H27N3O3S/c1-23-33(40-22-25-7-3-2-4-8-25)30(38)19-20-37(23)28-17-11-24(12-18-28)21-32(39)35-27-15-13-26(14-16-27)34-36-29-9-5-6-10-31(29)41-34/h2-20H,21-22H2,1H3,(H,35,39)

Standard InChI Key:  GCVOEGCCIQTIEB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5284891

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Associated Targets(Human)

APP Tclin Amyloid-beta A4 protein (8510 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SH-SY5Y (11521 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ache Acetylcholinesterase (12221 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 557.68Molecular Weight (Monoisotopic): 557.1773AlogP: 7.18#Rotatable Bonds: 8
Polar Surface Area: 73.22Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.52CX Basic pKa: 2.41CX LogP: 7.43CX LogD: 7.43
Aromatic Rings: 6Heavy Atoms: 41QED Weighted: 0.22Np Likeness Score: -1.46

References

1. Arshad JZ, Hanif M..  (2022)  Hydroxypyrone derivatives in drug discovery: from chelation therapy to rational design of metalloenzyme inhibitors.,  13  (10.0): [PMID:36325396] [10.1039/d2md00175f]

Source