5,5'-diallyl-3-(morpholino(p-tolyl)methyl)biphenyl-2,2'-diol

ID: ALA4784898

PubChem CID: 162665935

Max Phase: Preclinical

Molecular Formula: C30H33NO3

Molecular Weight: 455.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(O)c(-c2cc(CC=C)cc(C(c3ccc(C)cc3)N3CCOCC3)c2O)c1

Standard InChI:  InChI=1S/C30H33NO3/c1-4-6-22-10-13-28(32)25(18-22)26-19-23(7-5-2)20-27(30(26)33)29(31-14-16-34-17-15-31)24-11-8-21(3)9-12-24/h4-5,8-13,18-20,29,32-33H,1-2,6-7,14-17H2,3H3

Standard InChI Key:  DMHCTIYZTPNGCZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4784898

   ---

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: 455.60

Molecular Weight (Monoisotopic): 455.2460

AlogP: 5.95

#Rotatable Bonds: 8

Polar Surface Area: 52.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.37

CX Basic pKa: 7.41

CX LogP: 6.73

CX LogD: 6.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: 0.02

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