5,7-dihydroxy-2-phenyl-4H-chromene-4-selenone

ID: ALA3578023

Chembl Id: CHEMBL3578023

PubChem CID: 137090906

Max Phase: Preclinical

Molecular Formula: C15H10O3Se

Molecular Weight: 317.20

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Oc1cc(O)c2c(=[Se])cc(-c3ccccc3)oc2c1

Standard InChI:  InChI=1S/C15H10O3Se/c16-10-6-11(17)15-13(7-10)18-12(8-14(15)19)9-4-2-1-3-5-9/h1-8,16-17H

Standard InChI Key:  GXSVPARMGBJHNZ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3578023

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Associated Targets(Human)

A-431 (6446 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
2008 (263 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI/ADR-RES (33767 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TXNRD1 Tclin Thioredoxin reductase (269 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GSR Tclin Glutathione reductase (335 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A-375 (9258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-15 (51914 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 317.20Molecular Weight (Monoisotopic): 317.9795AlogP: #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. Martins IL, Charneira C, Gandin V, Ferreira da Silva JL, Justino GC, Telo JP, Vieira AJ, Marzano C, Antunes AM..  (2015)  Selenium-containing chrysin and quercetin derivatives: attractive scaffolds for cancer therapy.,  58  (10): [PMID:25906385] [10.1021/acs.jmedchem.5b00230]

Source