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SID14722533
ID: ALA1537098
Chembl Id: CHEMBL1537098
PubChem CID: 778068
Max Phase: Preclinical
Molecular Formula: C17H19NO4
Molecular Weight: 301.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)o1
Standard InChI: InChI=1S/C17H19NO4/c1-17(2,3)14-9-8-13(22-14)16(21)18-12-6-4-11(5-7-12)10-15(19)20/h4-9H,10H2,1-3H3,(H,18,21)(H,19,20)
Standard InChI Key: KZXXDAVPTMRHCO-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 |
|---|
Calculated Properties
| Molecular Weight: 301.34 | Molecular Weight (Monoisotopic): 301.1314 | AlogP: 3.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.54 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.07 | CX Basic pKa: ┄ | CX LogP: 3.23 | CX LogD: 0.11 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -0.95 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
