ID: ALA236338
Chembl Id: CHEMBL236338
PubChem CID: 23635856
Max Phase: Preclinical
Molecular Formula: C15H18O2
Molecular Weight: 230.31
Molecule Type: Small molecule
Associated Items:
Synonyms: 4-Hexylphenyl Propiolate | 4-hexylphenyl propiolate|4-hexylphenyl prop-2-ynoate|Propiolic acid derivative, 8b|CHEMBL236338|BDBM18854|PD182188
Canonical SMILES: C#CC(=O)Oc1ccc(CCCCCC)cc1
Standard InChI: InChI=1S/C15H18O2/c1-3-5-6-7-8-13-9-11-14(12-10-13)17-15(16)4-2/h2,9-12H,3,5-8H2,1H3
Standard InChI Key: IAEVDNHEIHTNJR-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: 230.31 | Molecular Weight (Monoisotopic): 230.1307 | AlogP: 3.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.25 | Np Likeness Score: 0.16 |
| 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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