ID: ALA3360408
Chembl Id: CHEMBL3360408
PubChem CID: 71811893
Max Phase: Preclinical
Molecular Formula: C17H14Cl2N2O3
Molecular Weight: 365.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
Standard InChI: InChI=1S/C17H14Cl2N2O3/c1-20-10-4-2-9(3-5-10)13(22)8-17(24)14-11(18)6-7-12(19)15(14)21-16(17)23/h2-7,20,24H,8H2,1H3,(H,21,23)
Standard InChI Key: NFHWBZUYHNSKBC-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: 365.22 | Molecular Weight (Monoisotopic): 364.0381 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.91 | CX Basic pKa: 3.47 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -0.17 |
| 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(1):
