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SID22401112
ID: ALA1550090
Chembl Id: CHEMBL1550090
PubChem CID: 2127357
Max Phase: Preclinical
Molecular Formula: C19H17NO4
Molecular Weight: 323.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1cccc2c(C(=O)COC(=O)c3ccc(O)cc3)c[nH]c12
Standard InChI: InChI=1S/C19H17NO4/c1-2-12-4-3-5-15-16(10-20-18(12)15)17(22)11-24-19(23)13-6-8-14(21)9-7-13/h3-10,20-21H,2,11H2,1H3
Standard InChI Key: JXTNQLXAUDJOOA-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: 323.35 | Molecular Weight (Monoisotopic): 323.1158 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.49 | CX Basic pKa: ┄ | CX LogP: 3.96 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -0.45 |
References
| 1. PubChem BioAssay data set, |
