| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3576936
Max Phase: Preclinical
Molecular Formula: C16H23N3O3
Molecular Weight: 305.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CCC(=O)Nc1ccccc1N1CCCCC1)C(=O)O
Standard InChI: InChI=1S/C16H23N3O3/c17-12(16(21)22)8-9-15(20)18-13-6-2-3-7-14(13)19-10-4-1-5-11-19/h2-3,6-7,12H,1,4-5,8-11,17H2,(H,18,20)(H,21,22)/t12-/m0/s1
Standard InChI Key: DHMUXGPNTDKPGX-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: 305.38 | Molecular Weight (Monoisotopic): 305.1739 | AlogP: 1.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.66 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.88 | CX Basic pKa: 9.31 | CX LogP: -0.80 | CX LogD: -0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.74 |
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):