| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2281498
Max Phase: Preclinical
Molecular Formula: C17H11NO4
Molecular Weight: 293.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(/C=C/c2ccc([N+](=O)[O-])cc2)oc2ccccc12
Standard InChI: InChI=1S/C17H11NO4/c19-16-11-14(22-17-4-2-1-3-15(16)17)10-7-12-5-8-13(9-6-12)18(20)21/h1-11H/b10-7+
Standard InChI Key: CCDRTIJYUQSKQL-JXMROGBWSA-N
Associated Targets(Human)
OVCAR 348 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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AGS 1999 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 293.28 | Molecular Weight (Monoisotopic): 293.0688 | AlogP: 3.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -0.20 |
References
| 1. Lin C, Lu P, Yang C, Hulme C, Shaw AY. (2013) Structureactivity relationship study of growth inhibitory 2-styrylchromones against carcinoma cells, 22 (5): [10.1007/s00044-012-0232-6] |
Source
Source(1):