ID: ALA3309940
Chembl Id: CHEMBL3309940
PubChem CID: 118706196
Max Phase: Preclinical
Molecular Formula: C13H16ClNO
Molecular Weight: 237.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c(cc1Cl)C[C@H]1CCCN[C@H]21
Standard InChI: InChI=1S/C13H16ClNO/c1-16-12-7-10-9(6-11(12)14)5-8-3-2-4-15-13(8)10/h6-8,13,15H,2-5H2,1H3/t8-,13+/m1/s1
Standard InChI Key: NEDNGBQPORHEBS-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: 237.73 | Molecular Weight (Monoisotopic): 237.0920 | AlogP: 2.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.21 | CX LogP: 2.86 | CX LogD: 1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: 0.45 |
| 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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