ID: ALA3576935
Chembl Id: CHEMBL3576935
PubChem CID: 122177337
Max Phase: Preclinical
Molecular Formula: C15H21N3O4
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)O
Standard InChI: InChI=1S/C15H21N3O4/c16-13(15(20)21)5-6-14(19)17-11-1-3-12(4-2-11)18-7-9-22-10-8-18/h1-4,13H,5-10,16H2,(H,17,19)(H,20,21)/t13-/m0/s1
Standard InChI Key: ISYYMVMORBDXQZ-ZDUSSCGKSA-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: 307.35 | Molecular Weight (Monoisotopic): 307.1532 | AlogP: 0.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.89 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.18 | CX Basic pKa: 9.31 | CX LogP: -1.87 | CX LogD: -1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -1.01 |
| 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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