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

ID: ALA4756908

PubChem CID: 162657371

Max Phase: Preclinical

Molecular Formula: C30H41N3O4

Molecular Weight: 507.68

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H41N3O4/c1-5-7-21-9-10-28(37-20(3)4)25(16-21)26-17-22(8-6-2)15-23(29(26)35)18-33-13-11-24(12-14-33)32-30(36)27(31)19-34/h5-6,9-10,15-17,20,24,27,34-35H,1-2,7-8,11-14,18-19,31H2,3-4H3,(H,32,36)/t27-/m0/s1

Standard InChI Key:  VUDMFWHPLMHYOV-MHZLTWQESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756908

   ---

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: 507.68

Molecular Weight (Monoisotopic): 507.3097

AlogP: 3.70

#Rotatable Bonds: 12

Polar Surface Area: 108.05

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.51

CX Basic pKa: 9.48

CX LogP: 2.51

CX LogD: 1.57

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -0.03

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