ID: ALA3576937
Chembl Id: CHEMBL3576937
PubChem CID: 122177339
Max Phase: Preclinical
Molecular Formula: C15H17N3O3
Molecular Weight: 287.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)Nc1ccccc1-n1cccc1)C(=O)O
Standard InChI: InChI=1S/C15H17N3O3/c16-11(15(20)21)7-8-14(19)17-12-5-1-2-6-13(12)18-9-3-4-10-18/h1-6,9-11H,7-8,16H2,(H,17,19)(H,20,21)/t11-/m0/s1
Standard InChI Key: CZKXIWMWGHXNES-NSHDSACASA-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: 287.32 | Molecular Weight (Monoisotopic): 287.1270 | AlogP: 1.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.35 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.09 | CX Basic pKa: 9.31 | CX LogP: -0.80 | CX LogD: -0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -0.82 |
| 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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