| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360392
Max Phase: Preclinical
Molecular Formula: C17H13Cl2NO4
Molecular Weight: 366.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21
Standard InChI: InChI=1S/C17H13Cl2NO4/c1-24-13-5-3-2-4-9(13)12(21)8-17(23)14-10(18)6-7-11(19)15(14)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)
Standard InChI Key: KBQYZQCZLNFQEL-UHFFFAOYSA-N
Associated Targets(Human)
Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS 19 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 366.20 | Molecular Weight (Monoisotopic): 365.0222 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.91 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.23 |
References
| 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] |
Source
Source(1):