ID: ALA4227149
Chembl Id: CHEMBL4227149
PubChem CID: 145969975
Max Phase: Preclinical
Molecular Formula: C21H13NO6
Molecular Weight: 375.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(Oc2ccc(O)cc2)=C(Oc2ccc(O)cc2)C(=O)c2ncccc21
Standard InChI: InChI=1S/C21H13NO6/c23-12-3-7-14(8-4-12)27-20-18(25)16-2-1-11-22-17(16)19(26)21(20)28-15-9-5-13(24)6-10-15/h1-11,23-24H
Standard InChI Key: RIGVMAYRBNHZDF-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: Small molecule | 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: 375.34 | Molecular Weight (Monoisotopic): 375.0743 | AlogP: 3.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.92 | CX Basic pKa: 1.96 | CX LogP: 2.63 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: 0.31 |
| 1. Jung E, Lee JY, Kim HJ, Ryu CK, Lee KI, Kim M, Lee CK, Go YY.. (2018) Identification of quinone analogues as potential inhibitors of picornavirus 3C protease in vitro., 28 (14): [PMID:29866517] [10.1016/j.bmcl.2018.05.046] |
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