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ID: ALA2397606
Max Phase: Preclinical
Molecular Formula: C28H31NO3
Molecular Weight: 429.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)Nc1ccc(/C(=C(/CC)c2ccc(O)cc2)c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C28H31NO3/c1-3-5-6-7-27(32)29-23-14-8-21(9-15-23)28(22-12-18-25(31)19-13-22)26(4-2)20-10-16-24(30)17-11-20/h8-19,30-31H,3-7H2,1-2H3,(H,29,32)/b28-26+
Standard InChI Key: VUDLIKPQBKRILF-BYCLXTJYSA-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: 429.56 | Molecular Weight (Monoisotopic): 429.2304 | AlogP: 6.99 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.07 | CX Basic pKa: | CX LogP: 7.16 | CX LogD: 7.15 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.25 | Np Likeness Score: -0.18 |
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):