[125I]-(E)-4-[2-(6-Iodo-1H-benzimidazol-2-yl)ethenyl]-N,Ndimethylaniline

ID: ALA2385168

Chembl Id: CHEMBL2385168

PubChem CID: 72202170

Max Phase: Preclinical

Molecular Formula: C17H16IN3

Molecular Weight: 389.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=C/c2nc3ccc([125I])cc3[nH]2)cc1

Standard InChI:  InChI=1S/C17H16IN3/c1-21(2)14-7-3-12(4-8-14)5-10-17-19-15-9-6-13(18)11-16(15)20-17/h3-11H,1-2H3,(H,19,20)/b10-5+/i18-2

Standard InChI Key:  WZHAXMVWLBKUOX-PVAJUTCXSA-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: 389.24

Molecular Weight (Monoisotopic): 389.0389

AlogP: 4.40

#Rotatable Bonds: 3

Polar Surface Area: 31.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.39

CX Basic pKa: 5.39

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.29

References

1. 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