ID: ALA26386
Chembl Id: CHEMBL26386
PubChem CID: 12962963
Max Phase: Preclinical
Molecular Formula: C21H26O3
Molecular Weight: 326.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC(=O)[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cc1
Standard InChI: InChI=1S/C21H26O3/c1-3-5-6-20(24)21(16-9-13-18(23)14-10-16)19(4-2)15-7-11-17(22)12-8-15/h7-14,19,21-23H,3-6H2,1-2H3/t19-,21+/m1/s1
Standard InChI Key: OMROHXFTMGIMJK-CTNGQTDRSA-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: 326.44 | Molecular Weight (Monoisotopic): 326.1882 | AlogP: 5.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.20 | CX Basic pKa: ┄ | CX LogP: 5.78 | CX LogD: 5.77 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: 0.27 |
| 1. Landvatter SW, Katzenellenbogen JA.. (1982) Nonsteroidal estrogens: synthesis and estrogen receptor binding affinity of derivatives of (3R*,4S*)-3,4-bis(4-hydroxyphenyl)hexane (hexestrol) and (2R*,3S*)-2,3-bis(4-hydroxyphenyl)pentane (norhexestrol) functionalized on the side chain., 25 (11): [PMID:6292423] [10.1021/jm00353a006] |
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