ID: ALA3576940
Chembl Id: CHEMBL3576940
PubChem CID: 122177342
Max Phase: Preclinical
Molecular Formula: C18H21N3O3
Molecular Weight: 327.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)Nc1ccccc1CCc1ccncc1)C(=O)O
Standard InChI: InChI=1S/C18H21N3O3/c19-15(18(23)24)7-8-17(22)21-16-4-2-1-3-14(16)6-5-13-9-11-20-12-10-13/h1-4,9-12,15H,5-8,19H2,(H,21,22)(H,23,24)/t15-/m0/s1
Standard InChI Key: QIKVLFFFVQCPMJ-HNNXBMFYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 327.38 | Molecular Weight (Monoisotopic): 327.1583 | AlogP: 2.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.31 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.04 | CX Basic pKa: 9.31 | CX LogP: -0.46 | CX LogD: -0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.34 |
| 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] |
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