[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)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brain (4203 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Spleen (906 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver (8163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Kidney (1278 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Skin (158 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bone (344 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (6361 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 458.30Molecular Weight (Monoisotopic): 458.0604AlogP: 3.19#Rotatable Bonds: 3
Polar Surface Area: 49.33Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.93CX LogP: 3.42CX LogD: 3.42
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.57Np 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]

Source