ID: ALA397027
Chembl Id: CHEMBL397027
PubChem CID: 5356047
Max Phase: Preclinical
Molecular Formula: C14H11NO2
Molecular Weight: 225.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccccn1)c1ccccc1O
Standard InChI: InChI=1S/C14H11NO2/c16-13-7-2-1-6-12(13)14(17)9-8-11-5-3-4-10-15-11/h1-10,16H/b9-8+
Standard InChI Key: RKZYMHSZANCMPI-CMDGGOBGSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 225.25 | Molecular Weight (Monoisotopic): 225.0790 | AlogP: 2.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.19 | CX Basic pKa: 4.51 | CX LogP: 3.25 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: -0.42 |
| 1. Cabrera M, Simoens M, Falchi G, Lavaggi ML, Piro OE, Castellano EE, Vidal A, Azqueta A, Monge A, de Ceráin AL, Sagrera G, Seoane G, Cerecetto H, González M.. (2007) Synthetic chalcones, flavanones, and flavones as antitumoral agents: biological evaluation and structure-activity relationships., 15 (10): [PMID:17383189] [10.1016/j.bmc.2007.03.031] |
| 2. Cabrera M, Lavaggi ML, Croce F, Celano L, Thomson L, Fernández M, Pintos C, Raymondo S, Bollati M, Monge A, López de Ceráin A, Piro OE, Cerecetto H, González M.. (2010) Identification of chalcones as in vivo liver monofunctional phase II enzymes inducers., 18 (14): [PMID:20639112] [10.1016/j.bmc.2010.05.033] |
| 3. Radhakrishnan SK, Shimmon RG, Conn C, Baker AT.. (2015) Azachalcones: a new class of potent polyphenol oxidase inhibitors., 25 (8): [PMID:25782744] [10.1016/j.bmcl.2015.02.060] |
| 4. (2016) 7 (12): [10.1039/C6MD00456C] |
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