| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2436973
Max Phase: Preclinical
Molecular Formula: C18H15N3O4
Molecular Weight: 337.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)c1cccc2ccccc12)c1c(C(=O)O)noc1C
Standard InChI: InChI=1S/C18H15N3O4/c1-10(15-11(2)25-21-16(15)18(23)24)19-20-17(22)14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,1-2H3,(H,20,22)(H,23,24)/b19-10+
Standard InChI Key: SPTYVHRBFGEYBN-VXLYETTFSA-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: 337.34 | Molecular Weight (Monoisotopic): 337.1063 | AlogP: 2.99 | #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: 2.41 | CX LogD: -0.84 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.40 |
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):