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

ID: ALA5283373

Max Phase: Preclinical

Molecular Formula: C26H27NO2

Molecular Weight: 385.51

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN(C)c3ccccc3)c2O)c1

Standard InChI:  InChI=1S/C26H27NO2/c1-4-9-19-13-14-25(28)23(16-19)24-17-20(10-5-2)15-21(26(24)29)18-27(3)22-11-7-6-8-12-22/h4-8,11-17,28-29H,1-2,9-10,18H2,3H3

Standard InChI Key:  RMAZSAJSLQWDIH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.7840    0.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0
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 23 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5283373

   ---

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: 385.51

Molecular Weight (Monoisotopic): 385.2042

AlogP: 5.86

#Rotatable Bonds: 8

Polar Surface Area: 43.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.51

CX Basic pKa: 3.37

CX LogP: 7.04

CX LogD: 7.01

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: 0.23

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