ID: ALA5278665
Chembl Id: CHEMBL5278665
Max Phase: Preclinical
Molecular Formula: C17H11N3O4
Molecular Weight: 321.29
Associated Items:
Canonical SMILES: O=C1/C(=C/c2cc(-c3ccncc3)[nH]n2)Oc2cc(O)cc(O)c21
Standard InChI: InChI=1S/C17H11N3O4/c21-11-7-13(22)16-14(8-11)24-15(17(16)23)6-10-5-12(20-19-10)9-1-3-18-4-2-9/h1-8,21-22H,(H,19,20)/b15-6-
Standard InChI Key: GBOVTWRCTMFMRT-UUASQNMZSA-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: | 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: 321.29 | Molecular Weight (Monoisotopic): 321.0750 | AlogP: 2.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 108.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.70 | CX Basic pKa: 4.84 | CX LogP: 2.13 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -0.03 |
| 1. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R.. (2022) Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives., 65 (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150] |
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