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N-(p-tolylcarbamoselenoyl)benzo[d][1,3]dioxole-5-carboxamide

ID: ALA5284696

Chembl Id: CHEMBL5284696

Max Phase: Preclinical

Molecular Formula: C16H14N2O3Se

Molecular Weight: 361.26

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=[Se])NC(=O)c2ccc3c(c2)OCO3)cc1

Standard InChI:  InChI=1S/C16H14N2O3Se/c1-10-2-5-12(6-3-10)17-16(22)18-15(19)11-4-7-13-14(8-11)21-9-20-13/h2-8H,9H2,1H3,(H2,17,18,19,22)

Standard InChI Key:  ISZZZUADWPJVOT-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5284696

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Associated Targets(Human)

NCI-H1299 (3248 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Calu-1 (518 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

Calculated Properties

Molecular Weight: 361.26Molecular Weight (Monoisotopic): 362.0170AlogP: #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. Chuai H, Zhang SQ, Bai H, Li J, Wang Y, Sun J, Wen E, Zhang J, Xin M..  (2021)  Small molecule selenium-containing compounds: Recent development and therapeutic applications.,  223  [PMID:34217061] [10.1016/j.ejmech.2021.113621]

Source