ID: ALA4445762
Chembl Id: CHEMBL4445762
PubChem CID: 155517788
Max Phase: Preclinical
Molecular Formula: C17H16O4
Molecular Weight: 284.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C(=O)/C=C/c2ccc(O)c(C)c2)c(O)c1
Standard InChI: InChI=1S/C17H16O4/c1-11-9-12(3-7-15(11)18)4-8-16(19)14-6-5-13(21-2)10-17(14)20/h3-10,18,20H,1-2H3/b8-4+
Standard InChI Key: SCNNLVYVZDKBFK-XBXARRHUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 284.31 | Molecular Weight (Monoisotopic): 284.1049 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.10 | CX Basic pKa: ┄ | CX LogP: 4.29 | CX LogD: 3.82 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: 0.47 |
| 1. Quaglio D, Zhdanovskaya N, Tobajas G, Cuartas V, Balducci S, Christodoulou MS, Fabrizi G, Gargantilla M, Priego EM, Carmona Pestaña Á, Passarella D, Screpanti I, Botta B, Palermo R, Mori M, Ghirga F, Pérez-Pérez MJ.. (2019) Chalcones and Chalcone-mimetic Derivatives as Notch Inhibitors in a Model of T-cell Acute Lymphoblastic Leukemia., 10 (4): [PMID:30996810] [10.1021/acsmedchemlett.8b00608] |
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