ID: ALA3309943
Chembl Id: CHEMBL3309943
PubChem CID: 118706199
Max Phase: Preclinical
Molecular Formula: C13H15NO2
Molecular Weight: 217.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1c2c(cc3c1OCO3)[C@H]1NCCC[C@@H]1C2
Standard InChI: InChI=1S/C13H15NO2/c1-2-8-4-9-5-11-12(16-7-15-11)6-10(9)13(8)14-3-1/h5-6,8,13-14H,1-4,7H2/t8-,13+/m1/s1
Standard InChI Key: JFXHPCAKMLEPSV-OQPBUACISA-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: 217.27 | Molecular Weight (Monoisotopic): 217.1103 | AlogP: 2.01 | #Rotatable Bonds: 0 |
| Polar Surface Area: 30.49 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.22 | CX LogP: 2.04 | CX LogD: 0.22 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: 1.07 |
| 1. Moreno L, Berenguer I, Diaz A, Marín P, Párraga J, Caignard DH, Figadère B, Cabedo N, Cortes D.. (2014) Synthesis of new melatoninergic hexahydroindenopyridines., 24 (15): [PMID:24930835] [10.1016/j.bmcl.2014.05.053] |
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