ID: ALA3360384
Chembl Id: CHEMBL3360384
PubChem CID: 71811892
Max Phase: Preclinical
Molecular Formula: C19H19NO6
Molecular Weight: 357.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)CC2(O)C(=O)Nc3c(OC)ccc(OC)c32)cc1
Standard InChI: InChI=1S/C19H19NO6/c1-24-12-6-4-11(5-7-12)13(21)10-19(23)16-14(25-2)8-9-15(26-3)17(16)20-18(19)22/h4-9,23H,10H2,1-3H3,(H,20,22)
Standard InChI Key: FYMRVVQYPVXIDA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 357.36 | Molecular Weight (Monoisotopic): 357.1212 | AlogP: 2.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.76 | CX Basic pKa: ┄ | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: 0.20 |
| 1. Tosso PN, Kong Y, Scher L, Cummins R, Schneider J, Rahim S, Holman KT, Toretsky J, Wang K, Üren A, Brown ML.. (2014) Synthesis and structure-activity relationship studies of small molecule disruptors of EWS-FLI1 interactions in Ewing's sarcoma., 57 (24): [PMID:25432018] [10.1021/jm501372p] |
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