(E)-1-(4-(2-(4-benzylpiperidin-1-yl)ethoxy)-2-hydroxyphenyl)-3-(4-(2-(4-benzylpiperidin-1-yl)ethoxy)phenyl)prop-2-en-1-one

ID: ALA4476735

PubChem CID: 155538683

Max Phase: Preclinical

Molecular Formula: C43H50N2O4

Molecular Weight: 658.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1O

Standard InChI:  InChI=1S/C43H50N2O4/c46-42(41-17-16-40(33-43(41)47)49-30-28-45-25-21-38(22-26-45)32-36-9-5-2-6-10-36)18-13-34-11-14-39(15-12-34)48-29-27-44-23-19-37(20-24-44)31-35-7-3-1-4-8-35/h1-18,33,37-38,47H,19-32H2/b18-13+

Standard InChI Key:  JLNYAZSHTLRAFG-QGOAFFKASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476735

   ---

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: 658.88

Molecular Weight (Monoisotopic): 658.3771

AlogP: 7.96

#Rotatable Bonds: 15

Polar Surface Area: 62.24

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.89

CX Basic pKa: 9.03

CX LogP: 7.89

CX LogD: 7.21

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.10

Np Likeness Score: -0.19

References

1. Bai P, Wang K, Zhang P, Shi J, Cheng X, Zhang Q, Zheng C, Cheng Y, Yang J, Lu X, Sang Z..  (2019)  Development of chalcone-O-alkylamine derivatives as multifunctional agents against Alzheimer's disease.,  183  [PMID:31581002] [10.1016/j.ejmech.2019.111737]

Source

Source(1):

• Scientific Literature