(E)-3-(2-Methoxyphenyl)-1-(3-(3-morpholinopropoxy)phenyl)prop-2-en-1-one hydrochloride

ID: ALA4569049

PubChem CID: 155550838

Max Phase: Preclinical

Molecular Formula: C23H28ClNO4

Molecular Weight: 381.47

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1ccccc1/C=C/C(=O)c1cccc(OCCCN2CCOCC2)c1.Cl

Standard InChI:  InChI=1S/C23H27NO4.ClH/c1-26-23-9-3-2-6-19(23)10-11-22(25)20-7-4-8-21(18-20)28-15-5-12-24-13-16-27-17-14-24;/h2-4,6-11,18H,5,12-17H2,1H3;1H/b11-10+;

Standard InChI Key:  MNRNYIFDSAYYDI-ASTDGNLGSA-N

Molfile:  

     RDKit          2D

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   31.2225   -5.5676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   33.7688   -4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7677   -4.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4757   -5.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1854   -4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1826   -4.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4739   -3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8887   -3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5980   -4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3041   -3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0134   -4.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0134   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7218   -5.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4289   -4.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4232   -4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7142   -3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7075   -2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4118   -2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8856   -2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0610   -3.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3534   -4.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6456   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9380   -4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2302   -3.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2343   -2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5305   -2.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8205   -2.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8187   -3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5270   -4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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  9 10  2  0
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 15 16  2  0
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 16 17  1  0
 17 18  1  0
  8 19  2  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 29  1  0
M  END

Associated Targets(Human)

NFE2L2 Tchem Keap1/Nrf2 (1722 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 381.47Molecular Weight (Monoisotopic): 381.1940AlogP: 3.69#Rotatable Bonds: 9
Polar Surface Area: 48.00Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.29CX LogP: 3.44CX LogD: 3.40
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.38Np Likeness Score: -1.08

References

1. Kim HJ, Jang BK, Park JH, Choi JW, Park SJ, Byeon SR, Pae AN, Lee YS, Cheong E, Park KD..  (2020)  A novel chalcone derivative as Nrf2 activator attenuates learning and memory impairment in a scopolamine-induced mouse model.,  185  [PMID:31670201] [10.1016/j.ejmech.2019.111777]

Source