ID: ALA3318900
Chembl Id: CHEMBL3318900
PubChem CID: 118709208
Max Phase: Preclinical
Molecular Formula: C12H21NO2
Molecular Weight: 211.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCO[C@H]1CC=C2CCN(C)[C@H]2C1
Standard InChI: InChI=1S/C12H21NO2/c1-13-6-5-10-3-4-11(9-12(10)13)15-8-7-14-2/h3,11-12H,4-9H2,1-2H3/t11-,12-/m0/s1
Standard InChI Key: QXKNFCNVURVMES-RYUDHWBXSA-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: 211.30 | Molecular Weight (Monoisotopic): 211.1572 | AlogP: 1.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.07 | CX LogP: 0.69 | CX LogD: -0.98 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.52 | Np Likeness Score: 1.08 |
| 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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