| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2281495
Max Phase: Preclinical
Molecular Formula: C17H11BrO2
Molecular Weight: 327.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(/C=C/c2ccc(Br)cc2)oc2ccccc12
Standard InChI: InChI=1S/C17H11BrO2/c18-13-8-5-12(6-9-13)7-10-14-11-16(19)15-3-1-2-4-17(15)20-14/h1-11H/b10-7+
Standard InChI Key: KMSDPHZZJQEQTQ-JXMROGBWSA-N
Associated Targets(Human)
OVCAR 348 Activities
HeLa 62764 Activities
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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 |
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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: 327.18 | Molecular Weight (Monoisotopic): 325.9942 | AlogP: 4.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.21 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: 0.14 |
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):