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ID: ALA1580656
Max Phase: Preclinical
Molecular Formula: C16H19NO3
Molecular Weight: 273.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
Standard InChI: InChI=1S/C16H19NO3/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-4,7-10,13-14H,2,5-6H2,1H3,(H,17,18)(H,19,20)
Standard InChI Key: WNWHAXWVEYGZNS-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 273.33 | Molecular Weight (Monoisotopic): 273.1365 | AlogP: 2.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.23 | CX Basic pKa: | CX LogP: 3.14 | CX LogD: 0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -0.87 |
References
| 1. PubChem BioAssay data set, |
