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ID: ALA2397610
Max Phase: Preclinical
Molecular Formula: C27H30N2O3
Molecular Weight: 430.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(NC(=O)N(CC)CC)cc1)c1ccc(O)cc1
Standard InChI: InChI=1S/C27H30N2O3/c1-4-25(19-9-15-23(30)16-10-19)26(21-11-17-24(31)18-12-21)20-7-13-22(14-8-20)28-27(32)29(5-2)6-3/h7-18,30-31H,4-6H2,1-3H3,(H,28,32)/b26-25+
Standard InChI Key: AIVKYNZWBHXJLN-OCEACIFDSA-N
Associated Targets(Human)
DNA topoisomerase I 7553 Activities
DNA topoisomerase II alpha 6317 Activities
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MSTO-211H 316 Activities
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HeLa 62764 Activities
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MCF7 126967 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: 430.55 | Molecular Weight (Monoisotopic): 430.2256 | AlogP: 6.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.07 | CX Basic pKa: | CX LogP: 5.95 | CX LogD: 5.94 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.53 |
References
| 1. Christodoulou MS, Fokialakis N, Passarella D, García-Argáez AN, Gia OM, Pongratz I, Dalla Via L, Haroutounian SA.. (2013) Synthesis and biological evaluation of novel tamoxifen analogues., 21 (14): [PMID:23735829] [10.1016/j.bmc.2013.05.012] |
Source
Source(1):