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

ID: ALA4757378

PubChem CID: 162657112

Max Phase: Preclinical

Molecular Formula: C27H35N3O3

Molecular Weight: 449.60

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H35N3O3/c1-4-6-19-8-9-25(31)23(15-19)24-16-20(7-5-2)14-21(26(24)32)17-30-12-10-22(11-13-30)29-27(33)18(3)28/h4-5,8-9,14-16,18,22,31-32H,1-2,6-7,10-13,17,28H2,3H3,(H,29,33)/t18-/m1/s1

Standard InChI Key:  JPUSCPOPXQNQLZ-GOSISDBHSA-N

Molfile:  

 
     RDKit          2D

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   32.1692  -18.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8772  -18.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.9952  -18.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2914  -17.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5833  -20.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8730  -16.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1641  -15.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1642  -15.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7505  -15.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7510  -15.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4603  -16.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0414  -14.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3337  -15.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6260  -14.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3338  -15.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6259  -13.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9183  -15.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  5 13  1  0
  8 14  1  0
  2 15  1  0
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 11 18  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4757378

   ---

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: 449.60

Molecular Weight (Monoisotopic): 449.2678

AlogP: 3.65

#Rotatable Bonds: 9

Polar Surface Area: 98.82

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.67

CX Basic pKa: 9.47

CX LogP: 2.59

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: 0.05

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