ID: ALA5203366

Max Phase: Preclinical

Molecular Formula: C24H21N3O3Se

Molecular Weight: 478.41

Associated Items:

Representations

Canonical SMILES:  CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Cn1cc(C[Se]c2ccccc2)nn1

Standard InChI:  InChI=1S/C24H21N3O3Se/c1-24(2)19(13-27-12-15(25-26-27)14-31-16-8-4-3-5-9-16)20-22(29)21(28)17-10-6-7-11-18(17)23(20)30-24/h3-12,19H,13-14H2,1-2H3

Standard InChI Key:  IORUMONAZHUYEQ-UHFFFAOYSA-N

Associated Targets(Human)

HCT-116 91556 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

PC-3 62116 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HL-60 67320 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SNB-19 46794 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

L929 3802 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

Properties

Molecular Weight: 478.41Molecular Weight (Monoisotopic): 479.0748AlogP: #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. Lima DJB, Almeida RG, Jardim GAM, Barbosa BPA, Santos ACC, Valença WO, Scheide MR, Gatto CC, de Carvalho GGC, Costa PMS, Pessoa C, Pereira CLM, Jacob C, Braga AL, da Silva Júnior EN..  (2021)  It takes two to tango: synthesis of cytotoxic quinones containing two redox active centers with potential antitumor activity.,  12  (10.0): [PMID:34778772] [10.1039/D1MD00168J]

Source