ID: ALA3576932
Chembl Id: CHEMBL3576932
PubChem CID: 122177334
Max Phase: Preclinical
Molecular Formula: C17H18N2O3
Molecular Weight: 298.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)Nc1ccccc1-c1ccccc1)C(=O)O
Standard InChI: InChI=1S/C17H18N2O3/c18-14(17(21)22)10-11-16(20)19-15-9-5-4-8-13(15)12-6-2-1-3-7-12/h1-9,14H,10-11,18H2,(H,19,20)(H,21,22)/t14-/m0/s1
Standard InChI Key: KQCUEVSFYMWYBP-AWEZNQCLSA-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: 298.34 | Molecular Weight (Monoisotopic): 298.1317 | AlogP: 2.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.42 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.14 | CX Basic pKa: 9.31 | CX LogP: -0.11 | CX LogD: -0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.31 |
| 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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