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(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:
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
29 30 0 0 0 0 0 0 0 0999 V2000
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
6 7 2 0
7 2 1 0
6 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
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) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 381.47Molecular Weight (Monoisotopic): 381.1940AlogP: 3.69#Rotatable Bonds: 9Polar 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: 3.40Aromatic 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 ]