| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3576938
Max Phase: Preclinical
Molecular Formula: C18H18N4O3
Molecular Weight: 338.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]1)C(=O)O
Standard InChI: InChI=1S/C18H18N4O3/c19-12(18(24)25)9-10-16(23)20-13-6-2-1-5-11(13)17-21-14-7-3-4-8-15(14)22-17/h1-8,12H,9-10,19H2,(H,20,23)(H,21,22)(H,24,25)/t12-/m0/s1
Standard InChI Key: JCEGBDGPLVFEID-LBPRGKRZSA-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: 338.37 | Molecular Weight (Monoisotopic): 338.1379 | AlogP: 2.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.10 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.94 | CX Basic pKa: 9.31 | CX LogP: -0.45 | CX LogD: -0.46 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -0.68 |
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):