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ID: ALA74435
Max Phase: Preclinical
Molecular Formula: C20H24O6
Molecular Weight: 360.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(Cc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1
Standard InChI: InChI=1S/C20H24O6/c1-22-15-8-6-14(7-9-15)16(20(21)26-5)10-13-11-17(23-2)19(25-4)18(12-13)24-3/h6-9,11-12,16H,10H2,1-5H3
Standard InChI Key: YPTQVZDDLXUIOB-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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ACHN 49357 Activities
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UO-31 46270 Activities
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HL-60 67320 Activities
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HOP-92 41141 Activities
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SF-539 44845 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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HOP-62 47048 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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M19-MEL 15326 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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RXF 631 11415 Activities
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SNB-78 14240 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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DLD-1 17511 Activities
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CCRF-CEM 65223 Activities
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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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Associated Targets(non-human)
Bos taurus 956 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 360.41 | Molecular Weight (Monoisotopic): 360.1573 | AlogP: 3.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: 0.22 |
References
| 1. Cushman M, Nagarathnam D, Gopal D, He HM, Lin CM, Hamel E.. (1992) Synthesis and evaluation of analogues of (Z)-1-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethene as potential cytotoxic and antimitotic agents., 35 (12): [PMID:1613753] [10.1021/jm00090a021] |
| 2. PubChem BioAssay data set, |
Source
Source(2):