ID: ALA235489
Chembl Id: CHEMBL235489
PubChem CID: 23635853
Max Phase: Preclinical
Molecular Formula: C17H23NO3
Molecular Weight: 289.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(CC(=O)Nc1ccc(CCCCCC)cc1)C(=O)O
Standard InChI: InChI=1S/C17H23NO3/c1-3-4-5-6-7-14-8-10-15(11-9-14)18-16(19)12-13(2)17(20)21/h8-11H,2-7,12H2,1H3,(H,18,19)(H,20,21)
Standard InChI Key: KDVFCGVJCOQNTK-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: 289.38 | Molecular Weight (Monoisotopic): 289.1678 | AlogP: 3.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.05 | CX Basic pKa: ┄ | CX LogP: 4.22 | CX LogD: 1.10 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: 0.00 |
| 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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