(E)-4-((6-(2-(2-(2-[18F]fluoroethoxy)ethoxy)ethoxy)benzo[d]thiazol-2-yl)-diazenyl)-N,N-dimethylaniline

ID: ALA2036420

Chembl Id: CHEMBL2036420

PubChem CID: 56950117

Max Phase: Preclinical

Molecular Formula: C21H25FN4O3S

Molecular Weight: 432.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/N=N/c2nc3ccc(OCCOCCOCC[18F])cc3s2)cc1

Standard InChI:  InChI=1S/C21H25FN4O3S/c1-26(2)17-5-3-16(4-6-17)24-25-21-23-19-8-7-18(15-20(19)30-21)29-14-13-28-12-11-27-10-9-22/h3-8,15H,9-14H2,1-2H3/b25-24+/i22-1

Standard InChI Key:  BYFWYPGZHMAEOF-SUSWHKJKSA-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: 432.52

Molecular Weight (Monoisotopic): 432.1631

AlogP: 5.16

#Rotatable Bonds: 12

Polar Surface Area: 68.54

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.53

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -1.61

References

1. Matsumura K, Ono M, Kimura H, Ueda M, Nakamoto Y, Togashi K, Okamoto Y, Ihara M, Takahashi R, Saji H..  (2012)  (18)F-labeled phenyldiazenyl benzothiazole for in vivo imaging of neurofibrillary tangles in Alzheimer's disease brains.,  3  (1): [PMID:24900371] [10.1021/ml200230e]

2. Watanabe H, Ono M, Kimura H, Matsumura K, Yoshimura M, Okamoto Y, Ihara M, Takahashi R, Saji H..  (2012)  Synthesis and biological evaluation of novel oxindole derivatives for imaging neurofibrillary tangles in Alzheimer's disease.,  22  (17): [PMID:22832319] [10.1016/j.bmcl.2012.06.086]

3. Matsumura K, Ono M, Yoshimura M, Kimura H, Watanabe H, Okamoto Y, Ihara M, Takahashi R, Saji H..  (2013)  Synthesis and biological evaluation of novel styryl benzimidazole derivatives as probes for imaging of neurofibrillary tangles in Alzheimer's disease.,  21  (11): [PMID:23601814] [10.1016/j.bmc.2013.02.054]

Source

Source(1):

• Scientific Literature