(E)-1-(2,3-dihydro-6-methyl-4H-1-benzoselenin-4-one)-4-phenylthiosemicarbazone

ID: ALA4436537

Chembl Id: CHEMBL4436537

PubChem CID: 155511945

Max Phase: Preclinical

Molecular Formula: C17H17N3SSe

Molecular Weight: 374.37

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1)CC[Se]2

Standard InChI:  InChI=1S/C17H17N3SSe/c1-12-7-8-16-14(11-12)15(9-10-22-16)19-20-17(21)18-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,20,21)/b19-15+

Standard InChI Key:  YUBXELRNUTXWDQ-XDJHFCHBSA-N

Alternative Forms

  1. Parent:

    ALA4436537

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Associated Targets(non-human)

Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cryptococcus neoformans (21258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
[Candida] zeylanoides (197 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus fumigatus (16427 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 374.37Molecular Weight (Monoisotopic): 375.0308AlogP: #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. Xu H, Su X, Liu XQ, Zhang KP, Hou Z, Guo C..  (2019)  Design, synthesis and biological evaluation of novel semicarbazone-selenochroman-4-ones hybrids as potent antifungal agents.,  29  (23): [PMID:31615700] [10.1016/j.bmcl.2019.126726]

Source