ID: ALA3360394
Chembl Id: CHEMBL3360394
PubChem CID: 89863741
Max Phase: Preclinical
Molecular Formula: C18H15Cl2NO5
Molecular Weight: 396.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)c(OC)c1
Standard InChI: InChI=1S/C18H15Cl2NO5/c1-25-9-3-4-10(14(7-9)26-2)13(22)8-18(24)15-11(19)5-6-12(20)16(15)21-17(18)23/h3-7,24H,8H2,1-2H3,(H,21,23)
Standard InChI Key: BDKMLANGBBFURD-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: 396.23 | Molecular Weight (Monoisotopic): 395.0327 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.91 | CX Basic pKa: ┄ | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.15 |
| 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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