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ID: ALA1783882
Max Phase: Preclinical
Molecular Formula: C14H18F3N3O2
Molecular Weight: 203.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(F)F.c1ncc(CC2CC3CCN2CC3)cn1
Standard InChI: InChI=1S/C12H17N3.C2HF3O2/c1-3-15-4-2-10(1)5-12(15)6-11-7-13-9-14-8-11;3-2(4,5)1(6)7/h7-10,12H,1-6H2;(H,6,7)
Standard InChI Key: ICEKNLZKPGHVRD-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: 203.29 | Molecular Weight (Monoisotopic): 203.1422 | AlogP: 1.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.02 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.66 | CX LogP: 1.00 | CX LogD: -0.27 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -0.39 |
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):