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ID: ALA4459047
Max Phase: Preclinical
Molecular Formula: C26H21NO8
Molecular Weight: 475.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2oc(-c3cccc(C(=O)Nc4ccc5c(c4)OCO5)c3)cc(=O)c2c(OC)c1OC
Standard InChI: InChI=1S/C26H21NO8/c1-30-22-12-21-23(25(32-3)24(22)31-2)17(28)11-19(35-21)14-5-4-6-15(9-14)26(29)27-16-7-8-18-20(10-16)34-13-33-18/h4-12H,13H2,1-3H3,(H,27,29)
Standard InChI Key: FTQCQSLKVMKGLJ-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H322M 45589 Activities
NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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A549 127892 Activities
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SR 39847 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SW-620 52400 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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LOX IMVI 44321 Activities
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Malme-3M 44254 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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UACC-257 46019 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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NCI/ADR-RES 33767 Activities
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786-0 47912 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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RXF 393 41971 Activities
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SN12C 47755 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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MCF7 126967 Activities
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Hs-578T 29457 Activities
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BT-549 31254 Activities
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MDA-MB-468 9477 Activities
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Associated Targets(non-human)
RAW264.7 28094 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 475.45 | Molecular Weight (Monoisotopic): 475.1267 | AlogP: 4.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.46 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -0.04 |
References
| 1. Hassan AHE, Choi E, Yoon YM, Lee KW, Yoo SY, Cho MC, Yang JS, Kim HI, Hong JY, Shin JS, Chung KS, Lee JH, Lee KT, Lee YS.. (2019) Natural products hybrids: 3,5,4'-Trimethoxystilbene-5,6,7-trimethoxyflavone chimeric analogs as potential cytotoxic agents against diverse human cancer cells., 161 [PMID:30396104] [10.1016/j.ejmech.2018.10.062] |
| 2. Hassan AHE, Yoo SY, Lee KW, Yoon YM, Ryu HW, Jeong Y, Shin JS, Kang SY, Kim SY, Lee HH, Park BY, Lee KT, Lee YS.. (2019) Repurposing mosloflavone/5,6,7-trimethoxyflavone-resveratrol hybrids: Discovery of novel p38-α MAPK inhibitors as potent interceptors of macrophage-dependent production of proinflammatory mediators., 180 [PMID:31310917] [10.1016/j.ejmech.2019.07.030] |
Source
Source(1):