ID: ALA3576941
Chembl Id: CHEMBL3576941
PubChem CID: 122177343
Max Phase: Preclinical
Molecular Formula: C17H25N3O4
Molecular Weight: 335.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)NCc1ccccc1CN1CCOCC1)C(=O)O
Standard InChI: InChI=1S/C17H25N3O4/c18-15(17(22)23)5-6-16(21)19-11-13-3-1-2-4-14(13)12-20-7-9-24-10-8-20/h1-4,15H,5-12,18H2,(H,19,21)(H,22,23)/t15-/m0/s1
Standard InChI Key: AIPMNWDLZOEHAG-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: 335.40 | Molecular Weight (Monoisotopic): 335.1845 | AlogP: 0.33 | #Rotatable Bonds: 8 |
| 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: 1.94 | CX Basic pKa: 9.31 | CX LogP: -2.37 | CX LogD: -2.42 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -0.90 |
| 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(1):
