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ID: ALA75284
Max Phase: Preclinical
Molecular Formula: C19H22O3
Molecular Weight: 298.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1
Standard InChI: InChI=1S/C19H22O3/c1-5-14-6-8-15(9-7-14)10-11-16-12-17(20-2)19(22-4)18(13-16)21-3/h6-13H,5H2,1-4H3/b11-10-
Standard InChI Key: ATPLLJHVRJWGIN-KHPPLWFESA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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Tubulin beta-1 chain 182 Activities
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SN12C 47755 Activities
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MDA-N 28205 Activities
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NCI-H23 49055 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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U-251 51189 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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MDA-MB-231 73002 Activities
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M19-MEL 15326 Activities
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EKVX 44102 Activities
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LXFL 529 14112 Activities
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PC-3 62116 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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HOP-18 11577 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: 298.38 | Molecular Weight (Monoisotopic): 298.1569 | AlogP: 4.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: 0.06 |
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. Ducki S, Mackenzie G, Lawrence NJ, Snyder JP.. (2005) Quantitative structure-activity relationship (5D-QSAR) study of combretastatin-like analogues as inhibitors of tubulin assembly., 48 (2): [PMID:15658859] [10.1021/jm049444m] |
| 3. PubChem BioAssay data set, |
Source
Source(2):