ID: ALA3360391
Chembl Id: CHEMBL3360391
PubChem CID: 71748100
Max Phase: Preclinical
Molecular Formula: C19H17Cl2NO4
Molecular Weight: 394.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)CC2(OC)C(=O)N(C)c3c(Cl)ccc(Cl)c32)cc1
Standard InChI: InChI=1S/C19H17Cl2NO4/c1-22-17-14(21)9-8-13(20)16(17)19(26-3,18(22)24)10-15(23)11-4-6-12(25-2)7-5-11/h4-9H,10H2,1-3H3
Standard InChI Key: RNBAPEDZAFVIQH-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: 394.25 | Molecular Weight (Monoisotopic): 393.0535 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.76 | CX Basic pKa: ┄ | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.16 |
| 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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