| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2436970
Max Phase: Preclinical
Molecular Formula: C16H11F6N3O4
Molecular Weight: 423.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(C(=O)O)noc1C
Standard InChI: InChI=1S/C16H11F6N3O4/c1-6(11-7(2)29-25-12(11)14(27)28)23-24-13(26)8-3-9(15(17,18)19)5-10(4-8)16(20,21)22/h3-5H,1-2H3,(H,24,26)(H,27,28)/b23-6+
Standard InChI Key: QDXKZLFSFFSMLL-TXNBCWFRSA-N
Associated Targets(Human)
Cystine/glutamate transporter 150 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: 423.27 | Molecular Weight (Monoisotopic): 423.0654 | AlogP: 3.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.79 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: -0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.42 |
References
| 1. Matti AA, Mirzaei J, Rudolph J, Smith SA, Newell JL, Patel SA, Braden MR, Bridges RJ, Natale NR.. (2013) Microwave accelerated synthesis of isoxazole hydrazide inhibitors of the system xc- transporter: Initial homology model., 23 (21): [PMID:24042010] [10.1016/j.bmcl.2013.08.080] |
Source
Source(1):