ID: ALA3290282
Chembl Id: CHEMBL3290282
PubChem CID: 90644079
Max Phase: Preclinical
Molecular Formula: C25H24O2
Molecular Weight: 356.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(C2=C(c3ccccc3)CCCc3cc(O)ccc32)cc1
Standard InChI: InChI=1S/C25H24O2/c1-2-27-22-14-11-19(12-15-22)25-23(18-7-4-3-5-8-18)10-6-9-20-17-21(26)13-16-24(20)25/h3-5,7-8,11-17,26H,2,6,9-10H2,1H3
Standard InChI Key: KJTZITGZMHOKOP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 356.47 | Molecular Weight (Monoisotopic): 356.1776 | AlogP: 6.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.44 | CX Basic pKa: ┄ | CX LogP: 6.44 | CX LogD: 6.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: 0.17 |
| 1. Maximov PY, Fernandes DJ, McDaniel RE, Myers CB, Curpan RF, Jordan VC.. (2014) Influence of the length and positioning of the antiestrogenic side chain of endoxifen and 4-hydroxytamoxifen on gene activation and growth of estrogen receptor positive cancer cells., 57 (11): [PMID:24805199] [10.1021/jm500569h] |
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