[123I]-2-(2-(5-(4-Iodobenzyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-2-oxoethyl)isoindolin-1-one

ID: ALA3590301

Chembl Id: CHEMBL3590301

PubChem CID: 122181470

Max Phase: Preclinical

Molecular Formula: C23H24IN3O2

Molecular Weight: 501.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1Cc2ccccc2C1=O)N1C[C@H]2CN(Cc3ccc([123I])cc3)C[C@H]2C1

Standard InChI:  InChI=1S/C23H24IN3O2/c24-20-7-5-16(6-8-20)9-25-10-18-13-26(14-19(18)11-25)22(28)15-27-12-17-3-1-2-4-21(17)23(27)29/h1-8,18-19H,9-15H2/t18-,19+/i24-4

Standard InChI Key:  ZRHXQMVGGNATHU-PTRYGQGMSA-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: 501.37

Molecular Weight (Monoisotopic): 501.0913

AlogP: 2.84

#Rotatable Bonds: 4

Polar Surface Area: 43.86

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.28

CX LogP: 2.37

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.12

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