ID: ALA3318899
Chembl Id: CHEMBL3318899
PubChem CID: 118709207
Max Phase: Preclinical
Molecular Formula: C16H21NO
Molecular Weight: 243.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCC2=CC[C@H](OCc3ccccc3)C[C@@H]21
Standard InChI: InChI=1S/C16H21NO/c1-17-10-9-14-7-8-15(11-16(14)17)18-12-13-5-3-2-4-6-13/h2-7,15-16H,8-12H2,1H3/t15-,16-/m0/s1
Standard InChI Key: CTYDRJJRSIVMEI-HOTGVXAUSA-N
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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: 243.35 | Molecular Weight (Monoisotopic): 243.1623 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.08 | CX LogP: 2.46 | CX LogD: 0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: 0.86 |
| 1. Jepsen TH, Jensen AA, Lund MH, Glibstrup E, Kristensen JL.. (2014) Synthesis and Pharmacological Evaluation of DHβE Analogues as Neuronal Nicotinic Acetylcholine Receptor Antagonists., 5 (7): [PMID:25050162] [10.1021/ml500094c] |
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