3-(2-((tert-butyldiphenylsilyl)oxy)ethyl)-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

ID: ALA5188628

Chembl Id: CHEMBL5188628

PubChem CID: 164883885

Max Phase: Preclinical

Molecular Formula: C30H37NO4Si

Molecular Weight: 503.72

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)N1C(=O)C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC12C=CC(=O)C=C2

Standard InChI:  InChI=1S/C30H37NO4Si/c1-23(2)31-28(33)24(22-34-30(31)19-16-25(32)17-20-30)18-21-35-36(29(3,4)5,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-17,19-20,23-24H,18,21-22H2,1-5H3

Standard InChI Key:  ZPFPQOJSUMNAKK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5188628

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Associated Targets(Human)

SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 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: 503.72Molecular Weight (Monoisotopic): 503.2492AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Dhorma LP, Teli MK, Nangunuri BG, Venkanna A, Ragam R, Maturi A, Mirzaei A, Vo DK, Maeng HJ, Kim MH..  (2022)  Positioning of an unprecedented 1,5-oxaza spiroquinone scaffold into SMYD2 inhibitors in epigenetic space.,  227  [PMID:34656041] [10.1016/j.ejmech.2021.113880]

Source