ID: ALA3084711
Chembl Id: CHEMBL3084711
PubChem CID: 76324318
Max Phase: Preclinical
Molecular Formula: C13H16N2O2
Molecular Weight: 232.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1cccnc1
Standard InChI: InChI=1S/C13H16N2O2/c16-13(9-2-1-5-14-8-9)17-12-6-10-3-4-11(7-12)15-10/h1-2,5,8,10-12,15H,3-4,6-7H2/t10-,11+,12+
Standard InChI Key: RSRVCWVHJIBRGD-GDNZZTSVSA-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: 232.28 | Molecular Weight (Monoisotopic): 232.1212 | AlogP: 1.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.22 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.02 | CX LogP: 0.93 | CX LogD: -2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.56 |
| 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] |
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