3',5-diallyl-3-((3,5-dichlorophenyl)(4-methylpiperidin-1-yl)methyl)-[1,1'-biphenyl]-2,4'-diol

ID: ALA5286499

Max Phase: Preclinical

Molecular Formula: C31H33Cl2NO2

Molecular Weight: 522.52

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c(C(c2cc(Cl)cc(Cl)c2)N2CCC(C)CC2)c1

Standard InChI:  InChI=1S/C31H33Cl2NO2/c1-4-6-21-14-27(22-8-9-29(35)23(16-22)7-5-2)31(36)28(15-21)30(34-12-10-20(3)11-13-34)24-17-25(32)19-26(33)18-24/h4-5,8-9,14-20,30,35-36H,1-2,6-7,10-13H2,3H3

Standard InChI Key:  SDQVMHGHIQVKSQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5286499

    ---

Associated Targets(Human)

MGAM Tclin Maltase-glucoamylase (654 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 522.52Molecular Weight (Monoisotopic): 521.1888AlogP: 8.35#Rotatable Bonds: 8
Polar Surface Area: 43.70Molecular Species: BASEHBA: 3HBD: 2
#RO5 Violations: 2HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.86CX Basic pKa: 8.88CX LogP: 8.32CX LogD: 7.99
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.29Np Likeness Score: 0.03

References

1. Chu J, Yang R, Cheng W, Cui L, Pan H, Liu J, Guo Y..  (2022)  Semisynthesis, biological activities, and mechanism studies of Mannich base analogues of magnolol/honokiol as potential α-glucosidase inhibitors.,  75  [PMID:36327695] [10.1016/j.bmc.2022.117070]

Source