| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3576942
Max Phase: Preclinical
Molecular Formula: C16H23N3O4
Molecular Weight: 321.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CCC(=O)NCc1ccccc1N1CCOCC1)C(=O)O
Standard InChI: InChI=1S/C16H23N3O4/c17-13(16(21)22)5-6-15(20)18-11-12-3-1-2-4-14(12)19-7-9-23-10-8-19/h1-4,13H,5-11,17H2,(H,18,20)(H,21,22)/t13-/m0/s1
Standard InChI Key: GHWFDUDDESJEPG-ZDUSSCGKSA-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: 321.38 | Molecular Weight (Monoisotopic): 321.1689 | AlogP: 0.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.89 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.13 | CX Basic pKa: 9.31 | CX LogP: -2.16 | CX LogD: -2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -0.84 |
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):