ID: ALA166884
Chembl Id: CHEMBL166884
PubChem CID: 44379827
Max Phase: Preclinical
Molecular Formula: C16H16F2O2
Molecular Weight: 278.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(c1ccc(O)cc1F)C(C)c1ccc(O)cc1F
Standard InChI: InChI=1S/C16H16F2O2/c1-9(13-5-3-11(19)7-15(13)17)10(2)14-6-4-12(20)8-16(14)18/h3-10,19-20H,1-2H3
Standard InChI Key: MOCYAUILSPLTEP-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 278.30 | Molecular Weight (Monoisotopic): 278.1118 | AlogP: 4.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.61 | CX Basic pKa: ┄ | CX LogP: 4.76 | CX LogD: 4.74 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -0.12 |
| 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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