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ID: ALA308172
Max Phase: Preclinical
Molecular Formula: C20H24O3
Molecular Weight: 312.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C\c2ccc(C(C)C)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H24O3/c1-14(2)17-10-8-15(9-11-17)6-7-16-12-18(21-3)20(23-5)19(13-16)22-4/h6-14H,1-5H3/b7-6-
Standard InChI Key: DELSQSIUAAAQDJ-SREVYHEPSA-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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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: 312.41 | Molecular Weight (Monoisotopic): 312.1725 | AlogP: 5.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: 0.13 |
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] |
Source
Source(1):