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

ID: ALA4778275

PubChem CID: 162644067

Max Phase: Preclinical

Molecular Formula: C30H31Cl2NO2

Molecular Weight: 508.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(O)c(-c2cc(CC=C)cc(C(c3ccc(Cl)c(Cl)c3)N3CCCCC3)c2O)c1

Standard InChI:  InChI=1S/C30H31Cl2NO2/c1-3-8-20-10-13-28(34)23(16-20)24-17-21(9-4-2)18-25(30(24)35)29(33-14-6-5-7-15-33)22-11-12-26(31)27(32)19-22/h3-4,10-13,16-19,29,34-35H,1-2,5-9,14-15H2

Standard InChI Key:  KPBHHXLYLDREHO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778275

   ---

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: 508.49

Molecular Weight (Monoisotopic): 507.1732

AlogP: 8.10

#Rotatable Bonds: 8

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.62

CX Basic pKa: 8.78

CX LogP: 8.15

CX LogD: 7.92

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.03

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