(E)-1-(4-(Dimethylamino)-2-hydroxyphenyl)-3-(4-(4-((2-(dimethylamino)benzyl)(ethyl)amino)butoxy)phenyl)prop-2-en-1-one

ID: ALA4868157

Chembl Id: CHEMBL4868157

PubChem CID: 164622814

Max Phase: Preclinical

Molecular Formula: C32H41N3O3

Molecular Weight: 515.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CCCCOc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)cc1)Cc1ccccc1N(C)C

Standard InChI:  InChI=1S/C32H41N3O3/c1-6-35(24-26-11-7-8-12-30(26)34(4)5)21-9-10-22-38-28-17-13-25(14-18-28)15-20-31(36)29-19-16-27(33(2)3)23-32(29)37/h7-8,11-20,23,37H,6,9-10,21-22,24H2,1-5H3/b20-15+

Standard InChI Key:  ISBBVWCEVSGIHB-HMMYKYKNSA-N

Alternative Forms

1. Parent:

   

   ALA4868157

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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: 515.70

Molecular Weight (Monoisotopic): 515.3148

AlogP: 6.10

#Rotatable Bonds: 14

Polar Surface Area: 56.25

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.36

CX Basic pKa: 9.40

CX LogP: 5.59

CX LogD: 5.41

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -0.68

References

1. Sang Z, Song Q, Cao Z, Deng Y, Tan Z, Zhang L..  (2021)  Design, synthesis and evaluation of novel dimethylamino chalcone-O-alkylamines derivatives as potential multifunctional agents against Alzheimer's disease.,  216  [PMID:33667847] [10.1016/j.ejmech.2021.113310]

Source

Source(1):

• Scientific Literature