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

ID: ALA4777270

PubChem CID: 162643263

Max Phase: Preclinical

Molecular Formula: C30H32FNO2

Molecular Weight: 457.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(O)c(-c2cc(CC=C)cc(C(c3cccc(F)c3)N3CCCCC3)c2O)c1

Standard InChI:  InChI=1S/C30H32FNO2/c1-3-9-21-13-14-28(33)25(17-21)26-18-22(10-4-2)19-27(30(26)34)29(32-15-6-5-7-16-32)23-11-8-12-24(31)20-23/h3-4,8,11-14,17-20,29,33-34H,1-2,5-7,9-10,15-16H2

Standard InChI Key:  HVNFDJPTTWSVCV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.6305  -17.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2797  -16.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0148  -15.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4697  -19.4950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
 24 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777270

   ---

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: 457.59

Molecular Weight (Monoisotopic): 457.2417

AlogP: 6.94

#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: 7.70

CX Basic pKa: 9.56

CX LogP: 6.68

CX LogD: 6.32

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.10

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