| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1783888
Max Phase: Preclinical
Molecular Formula: C14H16F3N3O2
Molecular Weight: 201.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C12H15N3.C2HF3O2/c1-15-11-2-3-12(15)5-9(4-11)10-6-13-8-14-7-10;3-2(4,5)1(6)7/h4,6-8,11-12H,2-3,5H2,1H3;(H,6,7)
Standard InChI Key: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Associated Targets(non-human)
Nicotinic acetylcholine receptor alpha-4/beta-2 112 Activities
Neuronal acetylcholine receptor protein alpha-7 subunit 29 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neuronal acetylcholine receptor subunit alpha-6/beta-2 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 22 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neuronal acetylcholine receptor subunit alpha-3/beta-4 25 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 201.27 | Molecular Weight (Monoisotopic): 201.1266 | AlogP: 1.73 | #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: 8.13 | CX LogP: 0.95 | CX LogD: 0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: -0.06 |
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):