5,5'-diallyl-3-(piperidin-1-yl(p-tolyl)methyl)biphenyl-2,2'-diol

ID: ALA4780758

PubChem CID: 162663506

Max Phase: Preclinical

Molecular Formula: C31H35NO2

Molecular Weight: 453.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(O)c(-c2cc(CC=C)cc(C(c3ccc(C)cc3)N3CCCCC3)c2O)c1

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

Standard InChI Key:  ZKEGHTRLTWTKJK-UHFFFAOYSA-N

Molfile:  

 
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   27.0777   -9.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4780758

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: 7.11

#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: 7.46

CX Basic pKa: 10.47

CX LogP: 6.94

CX LogD: 6.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: 0.14

References

1. Xu T,Zheng Z,Guo Y,Bai LP.  (2020)  Semisynthesis of novel magnolol-based Mannich base derivatives that suppress cancer cells via inducing autophagy.,  205  [PMID:32791403] [10.1016/j.ejmech.2020.112663]

Source

Source(1):

• Scientific Literature