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ID: ALA1783883
Max Phase: Preclinical
Molecular Formula: C13H15F3N2O2
Molecular Weight: 174.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C11H14N2.C2HF3O2/c1-2-10(8-12-6-1)3-4-11-5-7-13-9-11;3-2(4,5)1(6)7/h1-4,6,8,11,13H,5,7,9H2;(H,6,7)/b4-3+;/t11-;/m1./s1
Standard InChI Key: VUVQUOBLAHTPHI-QIMLBAHXSA-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: 174.25 | Molecular Weight (Monoisotopic): 174.1157 | AlogP: 1.70 | #Rotatable Bonds: 2 |
| 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: 11.34 | CX LogP: 1.10 | CX LogD: -2.06 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.74 | Np Likeness Score: -0.10 |
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):