ID: ALA34648
Chembl Id: CHEMBL34648
PubChem CID: 14065277
Max Phase: Preclinical
Molecular Formula: C20H15ClO2
Molecular Weight: 322.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(C(=C(Cl)c2ccccc2)c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C20H15ClO2/c21-20(16-4-2-1-3-5-16)19(14-6-10-17(22)11-7-14)15-8-12-18(23)13-9-15/h1-13,22-23H
Standard InChI Key: GPRKJRWPCMWKLE-UHFFFAOYSA-N
| 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: 322.79 | Molecular Weight (Monoisotopic): 322.0761 | AlogP: 5.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.45 | CX Basic pKa: ┄ | CX LogP: 5.29 | CX LogD: 5.26 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: 0.11 |
| 1. Ruenitz PC, Bagley JR, Nanavati NT.. (1988) Synthesis and estrogen receptor selectivity of 1,1-bis(4-hydroxyphenyl)-2-(p-halophenyl)ethylenes., 31 (7): [PMID:3385736] [10.1021/jm00402a037] |
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