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

ID: ALA2385166

PubChem CID: 73348868

Max Phase: Preclinical

Molecular Formula: C15H12IN3

Molecular Weight: 361.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(/C=C/c2nc3ccc([125I])cc3[nH]2)cc1

Standard InChI:  InChI=1S/C15H12IN3/c16-11-4-7-13-14(9-11)19-15(18-13)8-3-10-1-5-12(17)6-2-10/h1-9H,17H2,(H,18,19)/b8-3+/i16-2

Standard InChI Key:  BMOJEFBWGAWJML-XAIZTYBZSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.0069   -1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -2.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -2.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -1.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -2.7184    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4230   -1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830   -0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480   -1.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
M  ISO  1  10 125
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: 361.19

Molecular Weight (Monoisotopic): 361.0076

AlogP: 3.92

#Rotatable Bonds: 2

Polar Surface Area: 54.70

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.39

CX Basic pKa: 5.31

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.54

Np Likeness Score: -0.99

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