ID: ALA36483
Chembl Id: CHEMBL36483
PubChem CID: 73352770
Max Phase: Preclinical
Molecular Formula: C22H28O2
Molecular Weight: 324.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCCC[C@H](c1ccc(O)cc1)[C@@](C)(CC)c1ccc(O)cc1
Standard InChI: InChI=1S/C22H28O2/c1-4-6-7-8-21(17-9-13-19(23)14-10-17)22(3,5-2)18-11-15-20(24)16-12-18/h4,9-16,21,23-24H,1,5-8H2,2-3H3/t21-,22+/m1/s1
Standard InChI Key: DAWMPKARQQCOMJ-YADHBBJMSA-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: 324.46 | Molecular Weight (Monoisotopic): 324.2089 | AlogP: 5.91 | #Rotatable Bonds: 8 |
| 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: 9.90 | CX Basic pKa: ┄ | CX LogP: 6.70 | CX LogD: 6.69 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: 0.40 |
| 1. Köhle H, Krohn K, Leclercq G.. (1989) Hexestrol-linked cytotoxic agents: synthesis and binding affinity for estrogen receptors., 32 (7): [PMID:2544725] [10.1021/jm00127a023] |
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