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ID: ALA308044
Max Phase: Preclinical
Molecular Formula: C19H20O6
Molecular Weight: 344.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)O)cc1
Standard InChI: InChI=1S/C19H20O6/c1-22-14-7-5-13(6-8-14)15(19(20)21)9-12-10-16(23-2)18(25-4)17(11-12)24-3/h5-11H,1-4H3,(H,20,21)/b15-9+
Standard InChI Key: HYACEYXDOWOHIZ-OQLLNIDSSA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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SN12C 47755 Activities
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UO-31 46270 Activities
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ACHN 49357 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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K562 73714 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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SR 39847 Activities
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TK-10 45540 Activities
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M19-MEL 15326 Activities
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SW-620 52400 Activities
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XF498 12972 Activities
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KM-20L2 14967 Activities
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LXFL 529 14112 Activities
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UACC-62 47335 Activities
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CAKI-1 44928 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
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Properties
| Molecular Weight: 344.36 | Molecular Weight (Monoisotopic): 344.1260 | AlogP: 3.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.22 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.35 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: -0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: 0.12 |
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):