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ID: ALA74103
Max Phase: Preclinical
Molecular Formula: C20H24O4
Molecular Weight: 328.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1
Standard InChI: InChI=1S/C20H24O4/c1-5-12-24-17-10-8-15(9-11-17)6-7-16-13-18(21-2)20(23-4)19(14-16)22-3/h6-11,13-14H,5,12H2,1-4H3/b7-6+
Standard InChI Key: XJXIXACLJGGNEX-VOTSOKGWSA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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HT-29 80576 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: 328.41 | Molecular Weight (Monoisotopic): 328.1675 | AlogP: 4.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 36.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.04 |
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):