ID: ALA395602
Chembl Id: CHEMBL395602
PubChem CID: 23635858
Max Phase: Preclinical
Molecular Formula: C15H21BrO
Molecular Weight: 297.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCc1ccc(C(=O)CCBr)cc1
Standard InChI: InChI=1S/C15H21BrO/c1-2-3-4-5-6-13-7-9-14(10-8-13)15(17)11-12-16/h7-10H,2-6,11-12H2,1H3
Standard InChI Key: IKJXBCMGQCDIDG-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: 297.24 | Molecular Weight (Monoisotopic): 296.0776 | AlogP: 4.78 | #Rotatable Bonds: 8 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.38 | Np Likeness Score: -0.05 |
| 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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