| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2402884
Max Phase: Preclinical
Molecular Formula: C17H11NO2
Molecular Weight: 261.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Cc2coc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C17H11NO2/c18-10-13-7-5-12(6-8-13)9-14-11-20-16-4-2-1-3-15(16)17(14)19/h1-8,11H,9H2
Standard InChI Key: SFKYRWANFXDKGR-UHFFFAOYSA-N
Associated Targets(Human)
WM-115 141 Activities
NALM-6 592 Activities
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HL-60 67320 Activities
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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: 261.28 | Molecular Weight (Monoisotopic): 261.0790 | AlogP: 3.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.00 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -0.33 |
References
| 1. Kupcewicz B, Balcerowska-Czerniak G, Małecka M, Paneth P, Krajewska U, Rozalski M.. (2013) Structure-cytotoxic activity relationship of 3-arylideneflavanone and chromanone (E,Z isomers) and 3-arylflavones., 23 (14): [PMID:23756061] [10.1016/j.bmcl.2013.05.044] |
Source
Source(1):