ID: ALA3244673
Chembl Id: CHEMBL3244673
PubChem CID: 90671937
Max Phase: Preclinical
Molecular Formula: C22H20O2
Molecular Weight: 316.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1
Standard InChI: InChI=1S/C22H20O2/c23-18-9-6-16(7-10-18)22-20(15-4-2-1-3-5-15)12-8-17-14-19(24)11-13-21(17)22/h1-7,9-11,13-14,20,22-24H,8,12H2/t20-,22+/m1/s1
Standard InChI Key: AQRJVZJHYJLAEV-IRLDBZIGSA-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: 316.40 | Molecular Weight (Monoisotopic): 316.1463 | AlogP: 4.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.84 | CX Basic pKa: ┄ | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: 0.72 |
| 1. Tatee T, Carlson KE, Katzenellenbogen JA, Robertson DW, Katzenellenbogen BS.. (1979) Antiestrogens and antiestrogen metabolites: preparation of tritium-labeled (+/-)-cis-3-[p-(1,2,3,4-tetrahydro-6-methoxy-2-phenyl-1-naphthyl)phenoxyl]-1,2-propanediol (U-23469) and characterization and synthesis of a biologically important metabolite., 22 (12): [PMID:536996] [10.1021/jm00198a015] |
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