ID: ALA397379
Chembl Id: CHEMBL397379
PubChem CID: 25220874
Max Phase: Preclinical
Molecular Formula: C17H18INO2
Molecular Weight: 395.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [125I]c1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
Standard InChI: InChI=1S/C17H18INO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17-/m0/s1/i18-2
Standard InChI Key: BHMLFPOTZYRDKA-QTDWGDOFSA-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: 395.24 | Molecular Weight (Monoisotopic): 395.0382 | AlogP: 3.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.91 | CX LogP: 4.01 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -0.14 |
| 1. Tamagnan GD, Brenner E, Alagille D, Staley JK, Haile C, Koren A, Early M, Baldwin RM, Tarazi FI, Baldessarini RJ, Jarkas N, Goodman MM, Seibyl JP.. (2007) Development of SPECT imaging agents for the norepinephrine transporters: [123I]INER., 17 (2): [PMID:17095215] [10.1016/j.bmcl.2006.10.018] |
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