ID: ALA3084712
Chembl Id: CHEMBL3084712
PubChem CID: 76313433
Max Phase: Preclinical
Molecular Formula: C17H20N2O2
Molecular Weight: 284.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3)cc2ccccc21
Standard InChI: InChI=1S/C17H20N2O2/c1-19-15-5-3-2-4-11(15)8-16(19)17(20)21-14-9-12-6-7-13(10-14)18-12/h2-5,8,12-14,18H,6-7,9-10H2,1H3/t12-,13+,14+
Standard InChI Key: CBUHKJLQRNBVRE-WDNDVIMCSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 284.36 | Molecular Weight (Monoisotopic): 284.1525 | AlogP: 2.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.26 | 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: 2.39 | CX LogD: -0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: 0.19 |
| 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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