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ID: ALA74793
Max Phase: Preclinical
Molecular Formula: C20H25NO4
Molecular Weight: 343.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC2NCCc3c2cc(OC)c(OC)c3OC)cc1
Standard InChI: InChI=1S/C20H25NO4/c1-22-14-7-5-13(6-8-14)11-17-16-12-18(23-2)20(25-4)19(24-3)15(16)9-10-21-17/h5-8,12,17,21H,9-11H2,1-4H3
Standard InChI Key: CMQSBRRTRZPLHE-UHFFFAOYSA-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: Yes | 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: 343.42 | Molecular Weight (Monoisotopic): 343.1784 | AlogP: 3.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 48.95 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.87 | CX LogP: 3.01 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: 0.77 |
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):