| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3576931
Max Phase: Preclinical
Molecular Formula: C15H22N4O3
Molecular Weight: 306.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CCC(=O)Nc1ccccc1N1CCNCC1)C(=O)O
Standard InChI: InChI=1S/C15H22N4O3/c16-11(15(21)22)5-6-14(20)18-12-3-1-2-4-13(12)19-9-7-17-8-10-19/h1-4,11,17H,5-10,16H2,(H,18,20)(H,21,22)/t11-/m0/s1
Standard InChI Key: CSXZCUDFBAHFBG-NSHDSACASA-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: 306.37 | Molecular Weight (Monoisotopic): 306.1692 | AlogP: 0.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.69 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.89 | CX Basic pKa: 9.44 | CX LogP: -2.50 | CX LogD: -3.57 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: -0.66 |
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):