(E)-1-(4-(3-(diethylamino)propoxy)-2-hydroxyphenyl)-3-(4-(3-(diethylamino)propoxy)phenyl)prop-2-en-1-one

ID: ALA4540199

PubChem CID: 155550156

Max Phase: Preclinical

Molecular Formula: C29H42N2O4

Molecular Weight: 482.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCOc1ccc(/C=C/C(=O)c2ccc(OCCCN(CC)CC)cc2O)cc1

Standard InChI:  InChI=1S/C29H42N2O4/c1-5-30(6-2)19-9-21-34-25-14-11-24(12-15-25)13-18-28(32)27-17-16-26(23-29(27)33)35-22-10-20-31(7-3)8-4/h11-18,23,33H,5-10,19-22H2,1-4H3/b18-13+

Standard InChI Key:  QIAWRNCGELMICX-QGOAFFKASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540199

   ---

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: 482.67

Molecular Weight (Monoisotopic): 482.3145

AlogP: 5.51

#Rotatable Bonds: 17

Polar Surface Area: 62.24

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.09

CX Basic pKa: 9.88

CX LogP: 3.86

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: -0.25

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