4,4'-(1E,1'E)-2,2'-(6,6'-(14-([18F]2-fluoroethoxy)-3,6,9,12,16,19,22,25-octaoxaheptacosane-1,27-diyl)bis(oxy)bis(pyridine-6,3-diyl))bis(ethene-2,1-diyl)bis(N-methylaniline)

ID: ALA2042249

PubChem CID: 56850125

Max Phase: Preclinical

Molecular Formula: C49H67FN4O11

Molecular Weight: 907.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCC(COCCOCCOCCOCCOc3ccc(/C=C/c4ccc(NC)cc4)cn3)OCC[18F])nc2)cc1

Standard InChI:  InChI=1S/C49H67FN4O11/c1-51-45-13-7-41(8-14-45)3-5-43-11-17-48(53-37-43)64-35-33-59-27-25-55-21-23-57-29-31-61-39-47(63-20-19-50)40-62-32-30-58-24-22-56-26-28-60-34-36-65-49-18-12-44(38-54-49)6-4-42-9-15-46(52-2)16-10-42/h3-18,37-38,47,51-52H,19-36,39-40H2,1-2H3/b5-3+,6-4+/i50-1

Standard InChI Key:  IMAJVVMFXGCMHD-UGRQAPGZSA-N

Molfile:  

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M  ISO  1  65  18
M  END

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: 907.09

Molecular Weight (Monoisotopic): 906.4790

AlogP: 6.85

#Rotatable Bonds: 39

Polar Surface Area: 151.37

Molecular Species: NEUTRAL

HBA: 15

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 4.92

CX LogP: 5.68

CX LogD: 5.67

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.04

Np Likeness Score: -0.32

References

1. Zha Z, Choi SR, Ploessl K, Lieberman BP, Qu W, Hefti F, Mintun M, Skovronsky D, Kung HF..  (2011)  Multidentate (18)F-polypegylated styrylpyridines as imaging agents for Aβ plaques in cerebral amyloid angiopathy (CAA).,  54  (23): [PMID:22011144] [10.1021/jm2009106]

Source

Source(1):

• Scientific Literature