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

ID: ALA5286697

Max Phase: Preclinical

Molecular Formula: C27H37NO2

Molecular Weight: 407.60

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H37NO2/c1-5-9-15-28(16-10-6-2)20-23-17-22(12-8-4)19-25(27(23)30)24-18-21(11-7-3)13-14-26(24)29/h7-8,13-14,17-19,29-30H,3-6,9-12,15-16,20H2,1-2H3

Standard InChI Key:  WRVXZNBHBVCNKB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5286697

   ---

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: 407.60

Molecular Weight (Monoisotopic): 407.2824

AlogP: 6.62

#Rotatable Bonds: 13

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: 7.43

CX Basic pKa: 11.09

CX LogP: 6.41

CX LogD: 6.12

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: 0.28

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