| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360409
Max Phase: Preclinical
Molecular Formula: C18H16Cl2N2O3
Molecular Weight: 379.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
Standard InChI: InChI=1S/C18H16Cl2N2O3/c1-22(2)11-5-3-10(4-6-11)14(23)9-18(25)15-12(19)7-8-13(20)16(15)21-17(18)24/h3-8,25H,9H2,1-2H3,(H,21,24)
Standard InChI Key: VOCLXCQELMHFCI-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: 379.24 | Molecular Weight (Monoisotopic): 378.0538 | AlogP: 3.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.64 | 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: 3.38 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -0.41 |
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):