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

ID: ALA4791038

PubChem CID: 162671762

Max Phase: Preclinical

Molecular Formula: C33H39N3O3

Molecular Weight: 525.69

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H39N3O3/c1-3-8-23-12-13-31(37)28(19-23)29-20-25(9-4-2)18-26(32(29)38)22-36-16-14-27(15-17-36)35-33(39)30(34)21-24-10-6-5-7-11-24/h3-7,10-13,18-20,27,30,37-38H,1-2,8-9,14-17,21-22,34H2,(H,35,39)/t30-/m0/s1

Standard InChI Key:  JJOBOFOSDKTUDQ-PMERELPUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4791038

   ---

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: 525.69

Molecular Weight (Monoisotopic): 525.2991

AlogP: 4.87

#Rotatable Bonds: 11

Polar Surface Area: 98.82

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.57

CX Basic pKa: 9.45

CX LogP: 4.27

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: 0.15

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