ID: ALA3576934
Chembl Id: CHEMBL3576934
PubChem CID: 122177336
Max Phase: Preclinical
Molecular Formula: C16H24N4O3
Molecular Weight: 320.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(c2ccccc2NC(=O)CC[C@H](N)C(=O)O)CC1
Standard InChI: InChI=1S/C16H24N4O3/c1-19-8-10-20(11-9-19)14-5-3-2-4-13(14)18-15(21)7-6-12(17)16(22)23/h2-5,12H,6-11,17H2,1H3,(H,18,21)(H,22,23)/t12-/m0/s1
Standard InChI Key: XGORZXIRXCLTGZ-LBPRGKRZSA-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: 320.39 | Molecular Weight (Monoisotopic): 320.1848 | AlogP: 0.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.90 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.89 | CX Basic pKa: 9.32 | CX LogP: -1.99 | CX LogD: -2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.71 | 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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