ID: ALA4588236
Chembl Id: CHEMBL4588236
PubChem CID: 130407853
Max Phase: Preclinical
Molecular Formula: C13H11NO4
Molecular Weight: 245.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1c(C(=O)O)c(=O)c(O)cn1-c1ccccc1
Standard InChI: InChI=1S/C13H11NO4/c1-8-11(13(17)18)12(16)10(15)7-14(8)9-5-3-2-4-6-9/h2-7,15H,1H3,(H,17,18)
Standard InChI Key: DEQNFFQWKSDXFR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 245.23 | Molecular Weight (Monoisotopic): 245.0688 | AlogP: 1.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.53 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.78 | CX Basic pKa: 0.17 | CX LogP: 1.94 | CX LogD: -1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -0.29 |
| 1. Credille CV, Chen Y, Cohen SM.. (2016) Fragment-Based Identification of Influenza Endonuclease Inhibitors., 59 (13): [PMID:27291165] [10.1021/acs.jmedchem.6b00628] |
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