ID: ALA394061
Chembl Id: CHEMBL394061
PubChem CID: 23635732
Max Phase: Preclinical
Molecular Formula: C17H25NO
Molecular Weight: 259.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCc1ccc(NC(=O)C=C(C)C)cc1
Standard InChI: InChI=1S/C17H25NO/c1-4-5-6-7-8-15-9-11-16(12-10-15)18-17(19)13-14(2)3/h9-13H,4-8H2,1-3H3,(H,18,19)
Standard InChI Key: SEUIJTZOZOVAAV-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: 259.39 | Molecular Weight (Monoisotopic): 259.1936 | AlogP: 4.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.56 | Np Likeness Score: -0.15 |
| 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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