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SID49645793
ID: ALA1367838
Chembl Id: CHEMBL1367838
Cas Number: 903869-38-5
PubChem CID: 17584476
Max Phase: Preclinical
Molecular Formula: C19H17NO5
Molecular Weight: 339.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOc1ccc2c(c1)C(=O)C(=O)N2CC1COc2ccccc2O1
Standard InChI: InChI=1S/C19H17NO5/c1-2-23-12-7-8-15-14(9-12)18(21)19(22)20(15)10-13-11-24-16-5-3-4-6-17(16)25-13/h3-9,13H,2,10-11H2,1H3
Standard InChI Key: IAZACPPCXPITJO-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: 339.35 | Molecular Weight (Monoisotopic): 339.1107 | AlogP: 2.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -0.52 |
References
| 1. PubChem BioAssay data set, |
