ID: ALA2440201

Max Phase: Preclinical

Molecular Formula: C29H46FIN4O8

Molecular Weight: 724.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOCCOCCOCCOCCOCCOCCOCC[18F]

Standard InChI:  InChI=1S/C29H46FIN4O8/c1-2-35(7-6-32-29(36)28-24-33-27-23-25(31)3-4-26(27)34-28)8-10-38-12-14-40-16-18-42-20-22-43-21-19-41-17-15-39-13-11-37-9-5-30/h3-4,23-24H,2,5-22H2,1H3,(H,32,36)/i30-1

Standard InChI Key:  CKLSOYIJXFQMJM-IZYGCTIASA-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

Properties

Molecular Weight: 724.61

Molecular Weight (Monoisotopic): 724.2344

AlogP: 2.37

#Rotatable Bonds: 28

Polar Surface Area: 122.73

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.38

CX LogP: 1.94

CX LogD: 0.92

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: -1.19

References

1. Billaud EM, Rbah-Vidal L, Vidal A, Besse S, Tarrit S, Askienazy S, Maisonial A, Moins N, Madelmont JC, Miot-Noirault E, Chezal JM, Auzeloux P..  (2013)  Synthesis, radiofluorination, and in vivo evaluation of novel fluorinated and iodinated radiotracers for PET imaging and targeted radionuclide therapy of melanoma.,  56  (21): [PMID:24044531] [10.1021/jm400877v]

Source

Source(1):

• Scientific Literature