ID: ALA3084710
Chembl Id: CHEMBL3084710
Max Phase: Preclinical
Molecular Formula: C14H18N2O2
Molecular Weight: 246.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cccnc1)C2
Standard InChI: InChI=1S/C14H18N2O2/c1-16-11-4-5-12(16)8-13(7-11)18-14(17)10-3-2-6-15-9-10/h2-3,6,9,11-13H,4-5,7-8H2,1H3/t11-,12+,13+
Standard InChI Key: NHFDVEVAKLYKKT-ITGUQSILSA-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: 246.31 | Molecular Weight (Monoisotopic): 246.1368 | AlogP: 1.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.43 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.32 | CX LogP: 1.31 | CX LogD: -0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: 0.25 |
| 1. Maksay G, Vincze Z, Nemes P.. (2009) Synthesis of heteroaromatic tropeines and heterogeneous binding to glycine receptors., 17 (19): [PMID:19726200] [10.1016/j.bmc.2009.08.029] |
Source(1):
