| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2144689
Max Phase: Preclinical
Molecular Formula: C19H19F2NO6S
Molecular Weight: 427.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OCCOc1ccccc1F)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
Standard InChI: InChI=1S/C19H19F2NO6S/c20-16-6-5-14(29(24,25)22-7-9-26-10-8-22)13-15(16)19(23)28-12-11-27-18-4-2-1-3-17(18)21/h1-6,13H,7-12H2
Standard InChI Key: AYTXZKPETHXOEU-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional regulator ERG 5589 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: 427.43 | Molecular Weight (Monoisotopic): 427.0901 | AlogP: 2.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -2.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):