ID: ALA5290692
Chembl Id: CHEMBL5290692
Max Phase: Preclinical
Molecular Formula: C17H11ClN2O4
Molecular Weight: 342.74
Associated Items:
Canonical SMILES: COc1cc(O)c2c(c1)O/C(=C\c1c[nH]c3nc(Cl)ccc13)C2=O
Standard InChI: InChI=1S/C17H11ClN2O4/c1-23-9-5-11(21)15-12(6-9)24-13(16(15)22)4-8-7-19-17-10(8)2-3-14(18)20-17/h2-7,21H,1H3,(H,19,20)/b13-4-
Standard InChI Key: VIZBFJUMXQKYIZ-PQMHYQBVSA-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: 342.74 | Molecular Weight (Monoisotopic): 342.0407 | AlogP: 3.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.39 | CX Basic pKa: ┄ | CX LogP: 3.46 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: 0.07 |
| 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] |
Source(1):
