3-(Piperidin-l-yl)-phenylmethyl-magnolol

ID: ALA4779961

PubChem CID: 162663825

Max Phase: Preclinical

Molecular Formula: C30H33NO2

Molecular Weight: 439.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(O)c(-c2cc(CC=C)cc(C(c3ccccc3)N3CCCCC3)c2O)c1

Standard InChI:  InChI=1S/C30H33NO2/c1-3-11-22-15-16-28(32)25(19-22)26-20-23(12-4-2)21-27(30(26)33)29(24-13-7-5-8-14-24)31-17-9-6-10-18-31/h3-5,7-8,13-16,19-21,29,32-33H,1-2,6,9-12,17-18H2

Standard InChI Key:  YBPOFTFSAGTUDG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.0497   -2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7603   -4.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9271   -1.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -1.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9624   -3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9032   -4.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3157   -4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880   -2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372   -2.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582   -1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  4  5  1  0
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 15 16  1  0
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  3 18  1  0
 18 19  1  0
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 11 21  1  0
 21 22  1  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
 21 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779961

   ---

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: 439.60

Molecular Weight (Monoisotopic): 439.2511

AlogP: 6.80

#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: 10.49

CX LogP: 6.42

CX LogD: 6.12

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: 0.22

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