(S)-2-Amino-N-(1-((5,5'-diallyl-2,2'-dihydroxy-[1,1'-biphenyl]-3-yl)methyl)piperidin-4-yl)-4-(methylthio)butanamide

ID: ALA4765116

PubChem CID: 162660838

Max Phase: Preclinical

Molecular Formula: C29H39N3O3S

Molecular Weight: 509.72

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H39N3O3S/c1-4-6-20-8-9-27(33)24(17-20)25-18-21(7-5-2)16-22(28(25)34)19-32-13-10-23(11-14-32)31-29(35)26(30)12-15-36-3/h4-5,8-9,16-18,23,26,33-34H,1-2,6-7,10-15,19,30H2,3H3,(H,31,35)/t26-/m0/s1

Standard InChI Key:  SZZOXHARXINCTP-SANMLTNESA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4765116

   ---

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: 509.72

Molecular Weight (Monoisotopic): 509.2712

AlogP: 4.38

#Rotatable Bonds: 12

Polar Surface Area: 98.82

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.67

CX Basic pKa: 9.47

CX LogP: 3.24

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: 0.04

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