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ID: ALA2177538
Max Phase: Preclinical
Molecular Formula: C13H16N2
Molecular Weight: 200.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1=C(c2cccnc2)C[C@H]2CNC[C@@H]1C2
Standard InChI: InChI=1S/C13H16N2/c1-2-12(9-14-3-1)13-5-10-4-11(6-13)8-15-7-10/h1-3,5,9-11,15H,4,6-8H2/t10-,11+/m1/s1
Standard InChI Key: RCSZDVCUNQPLHO-MNOVXSKESA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 91 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
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Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
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Associated Targets(non-human)
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 25 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: 200.29 | Molecular Weight (Monoisotopic): 200.1313 | AlogP: 2.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.92 | 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: 10.48 | CX LogP: 1.30 | CX LogD: -1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.75 | Np Likeness Score: -0.03 |
References
| 1. Breining SR, Melvin M, Bhatti BS, Byrd GD, Kiser MN, Hepler CD, Hooker DN, Zhang J, Reynolds LA, Benson LR, Fedorov NB, Sidach SS, Mitchener JP, Lucero LM, Lukas RJ, Whiteaker P, Yohannes D.. (2012) Structure-activity studies of 7-heteroaryl-3-azabicyclo[3.3.1]non-6-enes: a novel class of highly potent nicotinic receptor ligands., 55 (22): [PMID:23025891] [10.1021/jm3011299] |
Source
Source(1):