Eudistalbin A

ID: ALA490167

Chembl Id: CHEMBL490167

Cas Number: 142755-07-5

PubChem CID: 5487489

Max Phase: Preclinical

Molecular Formula: C16H18BrN3

Molecular Weight: 332.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)CC(N)c1nccc2c1[nH]c1cc(Br)ccc12

Standard InChI:  InChI=1S/C16H18BrN3/c1-9(2)7-13(18)16-15-12(5-6-19-16)11-4-3-10(17)8-14(11)20-15/h3-6,8-9,13,20H,7,18H2,1-2H3

Standard InChI Key:  PWUUECLZOMPMHQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA490167

    EUDISTALBIN A

Associated Targets(Human)

KB (17409 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 332.25Molecular Weight (Monoisotopic): 331.0684AlogP: 4.52#Rotatable Bonds: 3
Polar Surface Area: 54.70Molecular Species: BASEHBA: 2HBD: 2
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.65CX Basic pKa: 8.83CX LogP: 3.67CX LogD: 2.24
Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.74Np Likeness Score: 0.52

References

1. Adesanya SA, Chbani M, Païs M, Debitus C..  (1992)  Brominated beta-carbolines from the marine tunicate Eudistoma album.,  55  (4): [PMID:1512602] [10.1021/np50082a025]
2. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]
3. Dai J, Dan W, Schneider U, Wang J..  (2018)  β-Carboline alkaloid monomers and dimers: Occurrence, structural diversity, and biological activities.,  157  [PMID:30125723] [10.1016/j.ejmech.2018.08.027]

Source