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

ID: ALA5170181

Chembl Id: CHEMBL5170181

PubChem CID: 164883901

Max Phase: Preclinical

Molecular Formula: C21H35NO4Si

Molecular Weight: 393.60

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[Si](OCCC1COC2(C=CC(=O)C=C2)N(C)C1=O)(C(C)C)C(C)C

Standard InChI:  InChI=1S/C21H35NO4Si/c1-15(2)27(16(3)4,17(5)6)26-13-10-18-14-25-21(22(7)20(18)24)11-8-19(23)9-12-21/h8-9,11-12,15-18H,10,13-14H2,1-7H3

Standard InChI Key:  CTHTZTIMQNXHQB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5170181

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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: 393.60Molecular Weight (Monoisotopic): 393.2335AlogP: #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