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ID: ALA535600
Max Phase: Preclinical
Molecular Formula: C11H13ClN2O2
Molecular Weight: 204.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=[N+]([O-])c1ccc2c(c1)C1CNCC2C1
Standard InChI: InChI=1S/C11H12N2O2.ClH/c14-13(15)9-1-2-10-7-3-8(6-12-5-7)11(10)4-9;/h1-2,4,7-8,12H,3,5-6H2;1H
Standard InChI Key: MNUYETBHIOAUGE-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
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Acetylcholine receptor 120 Activities
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Neuronal acetylcholine receptor protein alpha-7 subunit 3047 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 204.23 | Molecular Weight (Monoisotopic): 204.0899 | AlogP: 1.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.17 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 1.62 | CX LogD: -0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: -0.31 |
References
| 1. Coe JW, Brooks PR, Vetelino MG, Wirtz MC, Arnold EP, Huang J, Sands SB, Davis TI, Lebel LA, Fox CB, Shrikhande A, Heym JH, Schaeffer E, Rollema H, Lu Y, Mansbach RS, Chambers LK, Rovetti CC, Schulz DW, Tingley FD, O'Neill BT.. (2005) Varenicline: an alpha4beta2 nicotinic receptor partial agonist for smoking cessation., 48 (10): [PMID:15887955] [10.1021/jm050069n] |
Source
Source(1):