ID: ALA3576930
Chembl Id: CHEMBL3576930
PubChem CID: 122177332
Max Phase: Preclinical
Molecular Formula: C16H23N3O3
Molecular Weight: 305.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)Nc1ccccc1CN1CCCC1)C(=O)O
Standard InChI: InChI=1S/C16H23N3O3/c17-13(16(21)22)7-8-15(20)18-14-6-2-1-5-12(14)11-19-9-3-4-10-19/h1-2,5-6,13H,3-4,7-11,17H2,(H,18,20)(H,21,22)/t13-/m0/s1
Standard InChI Key: KIXFTQGBIYYADD-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: 305.38 | Molecular Weight (Monoisotopic): 305.1739 | AlogP: 1.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.66 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.98 | CX Basic pKa: 9.37 | CX LogP: -1.67 | CX LogD: -2.51 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -0.87 |
| 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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