| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1576721
Max Phase: Preclinical
Molecular Formula: C17H11NO4
Molecular Weight: 293.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(O)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
Standard InChI: InChI=1S/C17H11NO4/c1-17(21)15(19)7-12-6-14(22-9-13(12)16(17)20)11-4-2-10(8-18)3-5-11/h2-7,9,21H,1H3
Standard InChI Key: FEQAAOPVXRHVBW-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Genome polyprotein 95 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 293.28 | Molecular Weight (Monoisotopic): 293.0688 | AlogP: 1.64 | #Rotatable Bonds: 1 |
| Polar Surface Area: 87.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.51 | CX Basic pKa: | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: 1.12 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):