ID: ALA3290284
Chembl Id: CHEMBL3290284
PubChem CID: 21868866
Max Phase: Preclinical
Molecular Formula: C24H22O2
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C2=C(c3ccccc3)CCCc3cc(O)ccc32)cc1
Standard InChI: InChI=1S/C24H22O2/c1-26-21-13-10-18(11-14-21)24-22(17-6-3-2-4-7-17)9-5-8-19-16-20(25)12-15-23(19)24/h2-4,6-7,10-16,25H,5,8-9H2,1H3
Standard InChI Key: JVAQWKFBYWPNEL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 342.44 | Molecular Weight (Monoisotopic): 342.1620 | AlogP: 5.70 | #Rotatable Bonds: 3 |
| 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: 6.08 | CX LogD: 6.07 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.41 |
| 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] |
Source(1):
