ID: ALA268856
Chembl Id: CHEMBL268856
PubChem CID: 12626030
Max Phase: Preclinical
Molecular Formula: C18H21IO2
Molecular Weight: 396.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(c1ccc(O)cc1)C(CCI)c1ccc(O)cc1
Standard InChI: InChI=1S/C18H21IO2/c1-2-17(13-3-7-15(20)8-4-13)18(11-12-19)14-5-9-16(21)10-6-14/h3-10,17-18,20-21H,2,11-12H2,1H3
Standard InChI Key: KMOUPDMGFJLHJS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 396.27 | Molecular Weight (Monoisotopic): 396.0586 | AlogP: 5.20 | #Rotatable Bonds: 6 |
| 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: 9.92 | CX Basic pKa: ┄ | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: 0.31 |
| 1. Goswami R, Harsy SG, Heiman DF, Katzenellenbogen JA.. (1980) Estrogen receptor based imaging agents. 2. Synthesis and receptor binding affinity of side-chain halogenated hexestrol derivatives., 23 (9): [PMID:6251218] [10.1021/jm00183a008] |
| 2. 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] |
| 3. 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] |
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