Standard InChI: InChI=1S/C23H32O7/c1-25-18-11-15(12-19(26-2)22(18)29-5)7-9-17(24)10-8-16-13-20(27-3)23(30-6)21(14-16)28-4/h11-14,17,24H,7-10H2,1-6H3
Standard InChI Key: YMLGYHRZRSONLK-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
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GCIY 164 Activities
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HCT-116 91556 Activities
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DLD-1 17511 Activities
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A549 127892 Activities
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ACHN 49357 Activities
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Huh-7 12904 Activities
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MCF7 126967 Activities
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A-431 6446 Activities
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HuCCT-1 128 Activities
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8505C 583 Activities
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G-361 890 Activities
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PC-3 62116 Activities
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Associated Targets(non-human)
Trypanosoma brucei 78846 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
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Properties
Molecular Weight: 420.50
Molecular Weight (Monoisotopic): 420.2148
AlogP: 3.66
#Rotatable Bonds: 12
Polar Surface Area: 75.61
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 3.51
CX LogD: 3.51
Aromatic Rings: 2
Heavy Atoms: 30
QED Weighted: 0.56
Np Likeness Score: 0.48
References
1.Francisco KR, Monti L, Yang W, Park H, Liu LJ, Watkins K, Amarasinghe DK, Nalli M, Roberto Polaquini C, Regasini LO, Eduardo Miller Crotti A, Silvestri R, Guidi Magalhães L, Caffrey CR.. (2023) Structure-activity relationship of dibenzylideneacetone analogs against the neglected disease pathogen, Trypanosoma brucei., 81 [PMID:36608774][10.1016/j.bmcl.2023.129123]
2.Moreira J, Saraiva L, Pinto MM, Cidade H.. (2020) Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies., 192 [PMID:32172081][10.1016/j.ejmech.2020.112177]