ID: ALA3309941
Chembl Id: CHEMBL3309941
PubChem CID: 118706197
Max Phase: Preclinical
Molecular Formula: C15H18ClNO2
Molecular Weight: 279.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c(cc1Cl)C[C@H]1CCCN(C(C)=O)[C@H]21
Standard InChI: InChI=1S/C15H18ClNO2/c1-9(18)17-5-3-4-10-6-11-7-13(16)14(19-2)8-12(11)15(10)17/h7-8,10,15H,3-6H2,1-2H3/t10-,15+/m1/s1
Standard InChI Key: GPGJBCLOWDPBPE-BMIGLBTASA-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: 279.77 | Molecular Weight (Monoisotopic): 279.1026 | AlogP: 3.20 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: 0.32 |
| 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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