ID: ALA391785
Chembl Id: CHEMBL391785
PubChem CID: 23635854
Max Phase: Preclinical
Molecular Formula: C16H23NO3
Molecular Weight: 277.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCc1ccc(NC(=O)CCC(=O)O)cc1
Standard InChI: InChI=1S/C16H23NO3/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15(18)11-12-16(19)20/h7-10H,2-6,11-12H2,1H3,(H,17,18)(H,19,20)
Standard InChI Key: SRDCUULDAZDTJU-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: 277.36 | Molecular Weight (Monoisotopic): 277.1678 | AlogP: 3.61 | #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: 4.14 | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.45 |
| 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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