NA

ID: ALA4846043

Chembl Id: CHEMBL4846043

PubChem CID: 164609377

Max Phase: Preclinical

Molecular Formula: C21H18BrNO6

Molecular Weight: 460.28

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(C(=O)OCC)C1=C(Br)C2=NOC3c4ccccc4C(=O)C(=C1)C23

Standard InChI:  InChI=1S/C21H18BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13-14-17(16(12)22)23-29-19(14)11-8-6-5-7-10(11)18(13)24/h5-9,14-15,19H,3-4H2,1-2H3

Standard InChI Key:  UMIWCUCAILKJOF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4846043

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Associated Targets(non-human)

TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Schistosoma mansoni (6170 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Schistosoma japonicum (780 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: 460.28Molecular Weight (Monoisotopic): 459.0317AlogP: 3.26#Rotatable Bonds: 5
Polar Surface Area: 91.26Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.31CX LogP: 2.95CX LogD: 2.95
Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.50Np Likeness Score: 0.17

References

1. Dziwornu GA, Attram HD, Gachuhi S, Chibale K..  (2020)  Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?,  11  (4.0): [PMID:33479649] [10.1039/D0MD00062K]

Source