| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3576944
Max Phase: Preclinical
Molecular Formula: C18H28N4O3
Molecular Weight: 348.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(Cc2ccccc2CNC(=O)CC[C@H](N)C(=O)O)CC1
Standard InChI: InChI=1S/C18H28N4O3/c1-21-8-10-22(11-9-21)13-15-5-3-2-4-14(15)12-20-17(23)7-6-16(19)18(24)25/h2-5,16H,6-13,19H2,1H3,(H,20,23)(H,24,25)/t16-/m0/s1
Standard InChI Key: GHRCEZHGPLGNMG-INIZCTEOSA-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: 348.45 | Molecular Weight (Monoisotopic): 348.2161 | AlogP: 0.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.90 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.68 | CX Basic pKa: 9.33 | CX LogP: -2.45 | CX LogD: -2.90 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -0.78 |
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):