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

ID: ALA5196609

Chembl Id: CHEMBL5196609

PubChem CID: 164883909

Max Phase: Preclinical

Molecular Formula: C18H29NO4Si

Molecular Weight: 351.52

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1C(=O)C(CCO[Si](C)(C)C(C)(C)C)COC12C=CC(=O)C=C2

Standard InChI:  InChI=1S/C18H29NO4Si/c1-17(2,3)24(5,6)23-12-9-14-13-22-18(19(4)16(14)21)10-7-15(20)8-11-18/h7-8,10-11,14H,9,12-13H2,1-6H3

Standard InChI Key:  ZYHHMYPIFMIJAT-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5196609

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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: 351.52Molecular Weight (Monoisotopic): 351.1866AlogP: #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