ID: ALA3576939
Chembl Id: CHEMBL3576939
PubChem CID: 122177341
Max Phase: Preclinical
Molecular Formula: C17H26N4O3
Molecular Weight: 334.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(c2ccccc2CNC(=O)CC[C@H](N)C(=O)O)CC1
Standard InChI: InChI=1S/C17H26N4O3/c1-20-8-10-21(11-9-20)15-5-3-2-4-13(15)12-19-16(22)7-6-14(18)17(23)24/h2-5,14H,6-12,18H2,1H3,(H,19,22)(H,23,24)/t14-/m0/s1
Standard InChI Key: IXBOVFSKPPQJQR-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: 334.42 | Molecular Weight (Monoisotopic): 334.2005 | AlogP: 0.25 | #Rotatable Bonds: 7 |
| 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: 2.03 | CX Basic pKa: 9.32 | CX LogP: -2.28 | CX LogD: -2.63 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.72 |
| 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):
