ID: ALA398106
Chembl Id: CHEMBL398106
PubChem CID: 23635729
Max Phase: Preclinical
Molecular Formula: C15H21NO
Molecular Weight: 231.34
Molecule Type: Small molecule
Associated Items:
Synonyms: N-(4-Hexylphenyl)Acrylamide | Substituted Acrylamide, 7a|N-(4-hexylphenyl)acrylamide|CHEMBL398106|BDBM18846|N-(4-hexylphenyl)prop-2-enamide|PD135834
Canonical SMILES: C=CC(=O)Nc1ccc(CCCCCC)cc1
Standard InChI: InChI=1S/C15H21NO/c1-3-5-6-7-8-13-9-11-14(12-10-13)16-15(17)4-2/h4,9-12H,2-3,5-8H2,1H3,(H,16,17)
Standard InChI Key: PLZCRSIPFQILMX-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: 231.34 | Molecular Weight (Monoisotopic): 231.1623 | AlogP: 3.93 | #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: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.56 | Np Likeness Score: -0.29 |
| 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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