ID: ALA455454
Chembl Id: CHEMBL455454
PubChem CID: 44563196
Max Phase: Preclinical
Molecular Formula: C12H15IN2
Molecular Weight: 314.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [11CH3]N1[C@@H]2CC[C@@H]1[C@@H](c1cncc(I)c1)C2
Standard InChI: InChI=1S/C12H15IN2/c1-15-10-2-3-12(15)11(5-10)8-4-9(13)7-14-6-8/h4,6-7,10-12H,2-3,5H2,1H3/t10-,11-,12-/m1/s1/i1-1
Standard InChI Key: XHANNERZOZVNJM-RWJSFMHNSA-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: 314.17 | Molecular Weight (Monoisotopic): 314.0280 | AlogP: 2.64 | #Rotatable Bonds: 1 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.97 | CX LogP: 2.33 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.74 | Np Likeness Score: 0.07 |
| 1. Gao Y, Horti AG, Kuwabara H, Ravert HT, Holt DP, Kumar A, Alexander M, Wong DF, Dannals RF.. (2008) New synthesis and evaluation of enantiomers of 7-methyl-2-exo-(3'-iodo-5'-pyridinyl)-7-azabicyclo[2.2.1]heptane as stereoselective ligands for PET imaging of nicotinic acetylcholine receptors., 18 (23): [PMID:18930397] [10.1016/j.bmcl.2008.10.012] |
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