| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1834960
Max Phase: Preclinical
Molecular Formula: C20H18N2O4S
Molecular Weight: 382.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(CCc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1
Standard InChI: InChI=1S/C20H18N2O4S/c23-20(24)17-5-3-4-16(14-17)8-7-15-9-11-18(12-10-15)27(25,26)22-19-6-1-2-13-21-19/h1-6,9-14H,7-8H2,(H,21,22)(H,23,24)
Standard InChI Key: BQPOAKBKJXVEIQ-UHFFFAOYSA-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: 382.44 | Molecular Weight (Monoisotopic): 382.0987 | AlogP: 3.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.36 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 0.47 | CX LogP: 4.03 | CX LogD: 0.54 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.03 |
References
| 1. Shukla K, Thomas AG, Ferraris DV, Hin N, Sattler R, Alt J, Rojas C, Slusher BS, Tsukamoto T.. (2011) Inhibition of xc⁻ transporter-mediated cystine uptake by sulfasalazine analogs., 21 (20): [PMID:21889337] [10.1016/j.bmcl.2011.07.081] |
| 2. Li L, Meng Y, Li Z, Dai W, Xu X, Bi X, Bian J.. (2019) Discovery and development of small molecule modulators targeting glutamine metabolism., 163 [PMID:30522056] [10.1016/j.ejmech.2018.11.066] |
Source
Source(1):