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

ID: ALA5284885

Max Phase: Preclinical

Molecular Formula: C31H35NO2

Molecular Weight: 453.63

Names and Identifiers

Canonical SMILES:  C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c(C(c2ccccc2)N2CCC(C)CC2)c1

Standard InChI:  InChI=1S/C31H35NO2/c1-4-9-23-19-27(25-13-14-29(33)26(21-25)10-5-2)31(34)28(20-23)30(24-11-7-6-8-12-24)32-17-15-22(3)16-18-32/h4-8,11-14,19-22,30,33-34H,1-2,9-10,15-18H2,3H3

Standard InChI Key:  BXURQTQHOKGPFH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284885

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 453.63

Molecular Weight (Monoisotopic): 453.2668

AlogP: 7.04

#Rotatable Bonds: 8

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.69

CX Basic pKa: 10.82

CX LogP: 6.53

CX LogD: 6.25

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: 0.20

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

Source(1):

• Scientific Literature