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[123I]-(4-(4-Iodobenzyl)piperazin-1-yl)(1,8-naphthyridin-2-yl)methanone
ID: ALA3590303
Chembl Id: CHEMBL3590303
PubChem CID: 122181472
Max Phase: Preclinical
Molecular Formula: C20H19IN4O
Molecular Weight: 458.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(c1ccc2cccnc2n1)N1CCN(Cc2ccc([123I])cc2)CC1
Standard InChI: InChI=1S/C20H19IN4O/c21-17-6-3-15(4-7-17)14-24-10-12-25(13-11-24)20(26)18-8-5-16-2-1-9-22-19(16)23-18/h1-9H,10-14H2/i21-4
Standard InChI Key: NWYYAGYVTLIPJS-PIRNEEEYSA-N
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 458.30 | Molecular Weight (Monoisotopic): 458.0604 | AlogP: 3.19 | #Rotatable Bonds: 3 |
Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 4.93 | CX LogP: 3.42 | CX LogD: 3.42 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -1.77 |
References
1. Roberts MP, Nguyen V, Ashford ME, Berghofer P, Wyatt NA, Krause-Heuer AM, Pham TQ, Taylor SR, Hogan L, Jiang CD, Fraser BH, Lengkeek NA, Matesic L, Gregoire MC, Denoyer D, Hicks RJ, Katsifis A, Greguric I.. (2015) Synthesis and in Vivo Evaluation of [123I]Melanin-Targeted Agents., 58 (15): [PMID:26177000] [10.1021/acs.jmedchem.5b00777] |