| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2436972
Max Phase: Preclinical
Molecular Formula: C15H15N3O5
Molecular Weight: 317.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N/N=C(\C)c2c(C(=O)O)noc2C)cc1
Standard InChI: InChI=1S/C15H15N3O5/c1-8(12-9(2)23-18-13(12)15(20)21)16-17-14(19)10-4-6-11(22-3)7-5-10/h4-7H,1-3H3,(H,17,19)(H,20,21)/b16-8+
Standard InChI Key: YOLYEYBZIHKOOF-LZYBPNLTSA-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: 317.30 | Molecular Weight (Monoisotopic): 317.1012 | AlogP: 1.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.02 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: | CX LogP: 1.26 | CX LogD: -1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -1.39 |
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):