ID: ALA24105
Chembl Id: CHEMBL24105
PubChem CID: 12962928
Max Phase: Preclinical
Molecular Formula: C18H20O4
Molecular Weight: 300.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(c1ccc(O)cc1)C(C(=O)OC)c1ccc(O)cc1
Standard InChI: InChI=1S/C18H20O4/c1-3-16(12-4-8-14(19)9-5-12)17(18(21)22-2)13-6-10-15(20)11-7-13/h4-11,16-17,19-20H,3H2,1-2H3
Standard InChI Key: YFFNDSJAPVSMSR-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: 300.35 | Molecular Weight (Monoisotopic): 300.1362 | AlogP: 3.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.20 | CX Basic pKa: ┄ | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: 0.33 |
| 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] |
| 2. Fevig TL, Lloyd JE, Zablocki JA, Katzenellenbogen JA.. (1987) Preparation, receptor binding, and fluorescence properties of hexestrol-fluorophore conjugates: evaluation of site of attachment, fluorophore structure, and fluorophore-ligand spacing., 30 (1): [PMID:3027331] [10.1021/jm00384a026] |
Source(1):
