5,5'-diallyl-3-((4-methoxyphenyl)(piperidin-1-yl)methyl)biphenyl-2,2'-diol

ID: ALA4777286

PubChem CID: 162643324

Max Phase: Preclinical

Molecular Formula: C31H35NO3

Molecular Weight: 469.63

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H35NO3/c1-4-9-22-11-16-29(33)26(19-22)27-20-23(10-5-2)21-28(31(27)34)30(32-17-7-6-8-18-32)24-12-14-25(35-3)15-13-24/h4-5,11-16,19-21,30,33-34H,1-2,6-10,17-18H2,3H3

Standard InChI Key:  HUNFJCISUOLZQV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   13.5388   -8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8005   -8.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7404   -9.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4179  -10.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1573   -9.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2138   -9.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8324  -10.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7742  -11.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4510  -11.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1864  -11.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2408  -10.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632   -9.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6178   -9.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9485   -8.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3938  -12.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6592  -12.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6020  -13.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0046  -10.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5930   -9.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740  -10.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6532  -10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5939  -11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2723  -11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0064  -11.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0580  -10.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3788  -10.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0279   -9.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7630   -8.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8187   -8.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1415   -7.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4067   -7.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3490   -8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6862  -11.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6334  -12.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
 12 13  1  0
  6 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 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
 25 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777286

   ---

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: 469.63

Molecular Weight (Monoisotopic): 469.2617

AlogP: 6.81

#Rotatable Bonds: 9

Polar Surface Area: 52.93

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.70

CX Basic pKa: 9.88

CX LogP: 6.32

CX LogD: 5.91

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: 0.21

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