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ID: ALA1783886
Max Phase: Preclinical
Molecular Formula: C13H16F3N3O2
Molecular Weight: 189.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
Standard InChI: InChI=1S/C11H15N3.C2HF3O2/c1-3-14-4-2-9(1)5-11(14)10-6-12-8-13-7-10;3-2(4,5)1(6)7/h6-9,11H,1-5H2;(H,6,7)
Standard InChI Key: DBDHROHTSJKZDU-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: 189.26 | Molecular Weight (Monoisotopic): 189.1266 | AlogP: 1.63 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.44 | CX LogP: 0.71 | CX LogD: -0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: -0.24 |
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):