5,5'-Diallyl-3-(2-(4-aminopiperidin-1-yl)ethyl)-[1,1'-biphenyl]-2,2'-diol

ID: ALA4756741

PubChem CID: 162655218

Max Phase: Preclinical

Molecular Formula: C25H32N2O2

Molecular Weight: 392.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(O)c(-c2cc(CC=C)cc(CCN3CCC(N)CC3)c2O)c1

Standard InChI:  InChI=1S/C25H32N2O2/c1-3-5-18-7-8-24(28)22(16-18)23-17-19(6-4-2)15-20(25(23)29)9-12-27-13-10-21(26)11-14-27/h3-4,7-8,15-17,21,28-29H,1-2,5-6,9-14,26H2

Standard InChI Key:  PGQKIWWVOZQFJH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.9649  -19.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730  -19.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826  -19.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798  -18.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712  -18.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875  -19.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874  -20.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949  -21.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030  -20.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990  -19.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910  -19.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872  -18.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790  -21.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569  -19.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495  -19.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415  -19.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047  -19.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144  -19.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201  -19.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687  -17.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598  -17.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574  -16.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629  -15.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624  -15.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553  -14.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470  -15.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459  -15.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561  -13.8279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  9 10  2  0
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 11 12  2  0
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  4  7  1  0
  5 13  1  0
  8 14  1  0
  2 15  1  0
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 16 17  2  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756741

   ---

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: 392.54

Molecular Weight (Monoisotopic): 392.2464

AlogP: 4.19

#Rotatable Bonds: 8

Polar Surface Area: 69.72

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.78

CX Basic pKa: 10.12

CX LogP: 3.61

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: 0.46

References

1. Zhao M,Zheng YH,Zhao QY,Zheng W,Yang JH,Pei HY,Liu L,Liu KJ,Xue LL,Deng DX,Wang L,Ma X,Fu SH,Peng AH,Tang MH,Luo YZ,Ye HY,Chen LJ.  (2021)  Synthesis and evaluation of new compounds bearing 3-(4-aminopiperidin-1-yl)methyl magnolol scaffold as anticancer agents for the treatment of non-small cell lung cancer via targeting autophagy.,  209  [PMID:33069436] [10.1016/j.ejmech.2020.112922]

Source

Source(1):

• Scientific Literature