1-((5,5'-Diallyl-2,2'-diisopropoxy-[1,1'-biphenyl]-3-yl)methyl)piperidin-4-amine

ID: ALA4789617

PubChem CID: 162669447

Max Phase: Preclinical

Molecular Formula: C30H42N2O2

Molecular Weight: 462.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(OC(C)C)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2OC(C)C)c1

Standard InChI:  InChI=1S/C30H42N2O2/c1-7-9-23-11-12-29(33-21(3)4)27(18-23)28-19-24(10-8-2)17-25(30(28)34-22(5)6)20-32-15-13-26(31)14-16-32/h7-8,11-12,17-19,21-22,26H,1-2,9-10,13-16,20,31H2,3-6H3

Standard InChI Key:  PKPZMDXXSITOHS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4789617

   ---

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: 462.68

Molecular Weight (Monoisotopic): 462.3246

AlogP: 6.31

#Rotatable Bonds: 11

Polar Surface Area: 47.72

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.09

CX LogP: 6.20

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.12

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