ID: ALA4648486

Max Phase: Preclinical

Molecular Formula: C20H20ClNO3

Molecular Weight: 322.38

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  COc1cc2c(cc1OC)-c1cc3c(OC)cccc3c[n+]1CC2.[Cl-]

Standard InChI:  InChI=1S/C20H20NO3.ClH/c1-22-18-6-4-5-14-12-21-8-7-13-9-19(23-2)20(24-3)11-15(13)17(21)10-16(14)18;/h4-6,9-12H,7-8H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  OYVVEGRIZOYJGJ-UHFFFAOYSA-M

Associated Targets(Human)

KM12C 20 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

Properties

Molecular Weight: 322.38Molecular Weight (Monoisotopic): 322.1438AlogP: 3.38#Rotatable Bonds: 3
Polar Surface Area: 31.57Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: -1.06CX LogD: -1.06
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.69Np Likeness Score: 0.95

References

1. Xu B, Jiang X, Xiong J, Lan J, Tian Y, Zhong L, Wang X, Xu N, Cao H, Zhang W, Zhang H, Hong X, Zhan YY, Zhang Y, Hu T..  (2020)  Structure-Activity Relationship Study Enables the Discovery of a Novel Berberine Analogue as the RXRα Activator to Inhibit Colon Cancer.,  63  (11): [PMID:32391701] [10.1021/acs.jmedchem.0c00088]

Source