| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3185841
Max Phase: Preclinical
Molecular Formula: C17H9F3N2O4
Molecular Weight: 362.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C17H9F3N2O4/c18-17(19,20)12-7-9(5-6-14(12)22(25)26)21-13-8-15(23)10-3-1-2-4-11(10)16(13)24/h1-8,21H
Standard InChI Key: CUSMTOKHCISQKV-UHFFFAOYSA-N
Associated Targets(Human)
Microphthalmia-associated transcription factor 3197 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: 362.26 | Molecular Weight (Monoisotopic): 362.0514 | AlogP: 3.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.16 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):