(S)-2-Amino-N-(1-((5,5'-diallyl-2-hydroxy-2'-isopropoxy-[1,1'-biphenyl]-3-yl)methyl)piperidin-4-yl)-3-phenylpropanamide

ID: ALA4756994

PubChem CID: 162657293

Max Phase: Preclinical

Molecular Formula: C36H45N3O3

Molecular Weight: 567.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(OC(C)C)c(-c2cc(CC=C)cc(CN3CCC(NC(=O)[C@@H](N)Cc4ccccc4)CC3)c2O)c1

Standard InChI:  InChI=1S/C36H45N3O3/c1-5-10-26-14-15-34(42-25(3)4)31(21-26)32-22-28(11-6-2)20-29(35(32)40)24-39-18-16-30(17-19-39)38-36(41)33(37)23-27-12-8-7-9-13-27/h5-9,12-15,20-22,25,30,33,40H,1-2,10-11,16-19,23-24,37H2,3-4H3,(H,38,41)/t33-/m0/s1

Standard InChI Key:  PCZFESRDRPHQPH-XIFFEERXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756994

   ---

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: 567.77

Molecular Weight (Monoisotopic): 567.3461

AlogP: 5.95

#Rotatable Bonds: 13

Polar Surface Area: 87.82

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.58

CX Basic pKa: 9.48

CX LogP: 5.21

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -0.10

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