[123I]-(4-(4-Iodobenzyl)piperazin-1-yl)(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)methanone

ID: ALA3590302

Chembl Id: CHEMBL3590302

PubChem CID: 122181471

Max Phase: Preclinical

Molecular Formula: C20H23IN4O

Molecular Weight: 462.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2c(n1)NCCC2)N1CCN(Cc2ccc([123I])cc2)CC1

Standard InChI:  InChI=1S/C20H23IN4O/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/h3-8H,1-2,9-14H2,(H,22,23)/i21-4

Standard InChI Key:  PUPZRXOXYSGMPE-PIRNEEEYSA-N

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

Calculated Properties

Molecular Weight: 462.34

Molecular Weight (Monoisotopic): 462.0917

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.03

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.48

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

Source(1):

• Scientific Literature