ID: ALA236307
Chembl Id: CHEMBL236307
PubChem CID: 23635859
Max Phase: Preclinical
Molecular Formula: C16H23BrO
Molecular Weight: 311.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCc1ccc(C(=O)CCCBr)cc1
Standard InChI: InChI=1S/C16H23BrO/c1-2-3-4-5-7-14-9-11-15(12-10-14)16(18)8-6-13-17/h9-12H,2-8,13H2,1H3
Standard InChI Key: HJYBMOSUOSJUFC-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 311.26 | Molecular Weight (Monoisotopic): 310.0932 | AlogP: 5.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.35 | Np Likeness Score: -0.03 |
| 1. Arnold LA, Kosinski A, Estébanez-Perpiñá E, Fletterick RJ, Guy RK.. (2007) Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships., 50 (22): [PMID:17918822] [10.1021/jm070556y] |
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