Methyl-(S)-2-((2-(6-methoxynaphthalen-2-yl)propanoyl)selenyl)acetate

ID: ALA5278459

Chembl Id: CHEMBL5278459

Max Phase: Preclinical

Molecular Formula: C17H18O4Se

Molecular Weight: 365.29

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)C[Se]C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1

Standard InChI:  InChI=1S/C17H18O4Se/c1-11(17(19)22-10-16(18)21-3)12-4-5-14-9-15(20-2)7-6-13(14)8-12/h4-9,11H,10H2,1-3H3/t11-/m0/s1

Standard InChI Key:  NWTRQXPAJPLTRC-NSHDSACASA-N

Alternative Forms

  1. Parent:

    ALA5278459

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Associated Targets(Human)

DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
184B5 (172 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BEAS-2B (690 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: 365.29Molecular Weight (Monoisotopic): 366.0370AlogP: #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. Ramos-Inza S, Encío I, Raza A, Sharma AK, Sanmartín C, Plano D..  (2022)  Design, synthesis and anticancer evaluation of novel Se-NSAID hybrid molecules: Identification of a Se-indomethacin analog as a potential therapeutic for breast cancer.,  244  [PMID:36257283] [10.1016/j.ejmech.2022.114839]

Source