ID: ALA447432
Chembl Id: CHEMBL447432
PubChem CID: 44578636
Max Phase: Preclinical
Molecular Formula: C17H18FN3
Molecular Weight: 283.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3ccnc([18F])c3)c1)C2
Standard InChI: InChI=1S/C17H18FN3/c1-21-14-2-3-16(21)15(8-14)13-6-12(9-19-10-13)11-4-5-20-17(18)7-11/h4-7,9-10,14-16H,2-3,8H2,1H3/t14-,15-,16-/m1/s1/i18-1
Standard InChI Key: QPAMZHIOZFVTFI-RHNHDFLRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 283.35 | Molecular Weight (Monoisotopic): 283.1485 | AlogP: 3.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.02 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.12 | CX LogP: 2.37 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -0.29 |
| 1. Gao Y, Kuwabara H, Spivak CE, Xiao Y, Kellar K, Ravert HT, Kumar A, Alexander M, Hilton J, Wong DF, Dannals RF, Horti AG.. (2008) Discovery of (-)-7-methyl-2-exo-[3'-(6-[18F]fluoropyridin-2-yl)-5'-pyridinyl]-7-azabicyclo[2.2.1]heptane, a radiolabeled antagonist for cerebral nicotinic acetylcholine receptor (alpha4beta2-nAChR) with optimal positron emission tomography imaging properties., 51 (15): [PMID:18605717] [10.1021/jm800323d] |
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