ID: ALA353968
Chembl Id: CHEMBL353968
PubChem CID: 44380098
Max Phase: Preclinical
Molecular Formula: C20H26O2
Molecular Weight: 298.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cc(O)ccc1C(C)C(C)c1ccc(O)cc1CC
Standard InChI: InChI=1S/C20H26O2/c1-5-15-11-17(21)7-9-19(15)13(3)14(4)20-10-8-18(22)12-16(20)6-2/h7-14,21-22H,5-6H2,1-4H3
Standard InChI Key: NXUFZQXFEWDGDQ-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: 298.43 | Molecular Weight (Monoisotopic): 298.1933 | AlogP: 5.13 | #Rotatable Bonds: 5 |
| 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: 10.03 | CX Basic pKa: ┄ | CX LogP: 6.39 | CX LogD: 6.39 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: 0.32 |
| 1. Hartmann RW, Heindl A, Schwarz W, Schönenberger H.. (1984) Ring-substituted 1,2-dialkylated 1,2-bis(hydroxyphenyl)ethanes. 3. Synthesis, estrogen receptor binding affinity, and evaluation of antiestrogenic and mammary tumor inhibiting activity of 2,2'-disubstituted butestrols and 6,6'-disubstituted metabutestrols., 27 (7): [PMID:6330356] [10.1021/jm00373a001] |
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