| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3576943
Max Phase: Preclinical
Molecular Formula: C17H25N3O6S
Molecular Weight: 399.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CCC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1)C(=O)O
Standard InChI: InChI=1S/C17H25N3O6S/c18-15(17(22)23)5-6-16(21)19-11-13-3-1-2-4-14(13)12-27(24,25)20-7-9-26-10-8-20/h1-4,15H,5-12,18H2,(H,19,21)(H,22,23)/t15-/m0/s1
Standard InChI Key: DEWGVKOHGFRLOU-HNNXBMFYSA-N
Associated Targets(Human)
Neutral amino acid transporter B(0) 65 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: 399.47 | Molecular Weight (Monoisotopic): 399.1464 | AlogP: -0.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 139.03 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.93 | CX Basic pKa: 9.31 | CX LogP: -3.46 | CX LogD: -3.46 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.08 |
References
| 1. Schulte ML, Dawson ES, Saleh SA, Cuthbertson ML, Manning HC.. (2015) 2-Substituted Nγ-glutamylanilides as novel probes of ASCT2 with improved potency., 25 (1): [PMID:25435145] [10.1016/j.bmcl.2014.10.098] |
Source
Source(1):