| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2436974
Max Phase: Preclinical
Molecular Formula: C14H11F2N3O4
Molecular Weight: 323.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)c1ccc(F)cc1F)c1c(C(=O)O)noc1C
Standard InChI: InChI=1S/C14H11F2N3O4/c1-6(11-7(2)23-19-12(11)14(21)22)17-18-13(20)9-4-3-8(15)5-10(9)16/h3-5H,1-2H3,(H,18,20)(H,21,22)/b17-6+
Standard InChI Key: ZYZIYHYDBLQEJI-UBKPWBPPSA-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: 323.25 | Molecular Weight (Monoisotopic): 323.0718 | AlogP: 2.11 | #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: 1.70 | CX LogD: -1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -2.01 |
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):