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ID: ALA3215819
Max Phase: Preclinical
Molecular Formula: C13H18Cl2N2
Molecular Weight: 200.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
Standard InChI: InChI=1S/C13H16N2.2ClH/c1-15-12-4-5-13(15)8-11(7-12)10-3-2-6-14-9-10;;/h2-3,6-7,9,12-13H,4-5,8H2,1H3;2*1H
Standard InChI Key: IBUANDWSNWOQIC-UHFFFAOYSA-N
Associated Targets(non-human)
Nicotinic acetylcholine receptor alpha-4/beta-2 112 Activities
Neuronal acetylcholine receptor protein alpha-7 subunit 29 Activities
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Neuronal acetylcholine receptor subunit alpha-6/beta-2 16 Activities
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Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 22 Activities
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Neuronal acetylcholine receptor subunit alpha-3/beta-4 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: 200.28 | Molecular Weight (Monoisotopic): 200.1313 | AlogP: 2.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.38 | CX LogP: 1.66 | CX LogD: 0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: -0.15 |
References
| 1. Breining SR, Bencherif M, Grady SR, Whiteaker P, Marks MJ, Wageman CR, Lester HA, Yohannes D.. (2009) Evaluation of structurally diverse neuronal nicotinic receptor ligands for selectivity at the alpha6( *) subtype., 19 (15): [PMID:19560354] [10.1016/j.bmcl.2009.05.085] |
Source
Source(1):