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ID: ALA87209
Max Phase: Preclinical
Molecular Formula: C19H20O5
Molecular Weight: 328.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C\c2ccc(OC(C)=O)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C19H20O5/c1-13(20)24-16-9-7-14(8-10-16)5-6-15-11-17(21-2)19(23-4)18(12-15)22-3/h5-12H,1-4H3/b6-5-
Standard InChI Key: SYAOAXJVQVJDPD-WAYWQWQTSA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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HT-29 80576 Activities
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SK-MEL-5 47095 Activities
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SN12C 47755 Activities
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NCI-H23 49055 Activities
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ACHN 49357 Activities
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UO-31 46270 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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K562 73714 Activities
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A498 42825 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 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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M19-MEL 15326 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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KM12 47707 Activities
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M14 47487 Activities
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XF498 12972 Activities
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RPMI-8226 44974 Activities
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NCI-H322M 45589 Activities
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OVCAR-4 44535 Activities
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SK-MEL-2 46422 Activities
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KM-20L2 14967 Activities
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SNB-75 44215 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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EKVX 44102 Activities
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LXFL 529 14112 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 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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RXF 631 11415 Activities
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786-0 47912 Activities
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SNB-78 14240 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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DLD-1 17511 Activities
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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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Tubulin 5180 Activities
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Associated Targets(non-human)
Tubulin 2175 Activities
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Brontispa longissima 195 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: 328.36 | Molecular Weight (Monoisotopic): 328.1311 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: 0.34 |
References
| 1. Cushman M, Nagarathnam D, Gopal D, Chakraborti AK, Lin CM, Hamel E.. (1991) Synthesis and evaluation of stilbene and dihydrostilbene derivatives as potential anticancer agents that inhibit tubulin polymerization., 34 (8): [PMID:1875350] [10.1021/jm00112a036] |
| 2. PubChem BioAssay data set, |
| 3. Liu Y, Li X, Zhao C, Lu Y, Li W, Liu Z, Feng G, Yang L. (2013) Synthesis and insect antifeedant activity of stilbene derivatives against Brontispa longissima Larvae, 22 (5): [10.1007/s00044-012-0212-x] |
| 4. Uddin R, Naz A, Akhtar N, Zaheer ul Haq. (2013) Development of robust QSAR model using rapid overlay of crystal structures (ROCS) based alignment: a test case of Tubulin inhibitors, 22 (7): [10.1007/s00044-012-0327-0] |
Source
Source(2):