N-(3-(benzyl(methyl)amino)-3-oxopropyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide

ID: ALA5206794

Chembl Id: CHEMBL5206794

PubChem CID: 168296996

Max Phase: Preclinical

Molecular Formula: C21H19F3N4O3

Molecular Weight: 432.40

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(Cc1ccccc1)C(=O)CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1

Standard InChI:  InChI=1S/C21H19F3N4O3/c1-28(13-14-6-3-2-4-7-14)17(29)10-11-25-19(30)16-9-5-8-15(12-16)18-26-20(31-27-18)21(22,23)24/h2-9,12H,10-11,13H2,1H3,(H,25,30)

Standard InChI Key:  NZNWZTLJECWQQE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5206794

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Associated Targets(Human)

HDAC1 Tclin Class 1 histone deacetylase (459 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: 432.40Molecular Weight (Monoisotopic): 432.1409AlogP: 3.53#Rotatable Bonds: 7
Polar Surface Area: 88.33Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.56CX LogD: 3.56
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.62Np Likeness Score: -1.94

References

1. Turkman N, Liu D, Pirola I..  (2022)  Design, synthesis, biochemical evaluation, radiolabeling and in vivo imaging with high affinity class-IIa histone deacetylase inhibitor for molecular imaging and targeted therapy.,  228  [PMID:34875522] [10.1016/j.ejmech.2021.114011]

Source