[125I]-(E)-1-(5-iodo-1H-indol-1-yl)-3-phenylprop-2-en-1-one

ID: ALA1830027

PubChem CID: 53388001

Max Phase: Preclinical

Molecular Formula: C17H12INO

Molecular Weight: 373.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1)n1ccc2cc([125I])ccc21

Standard InChI:  InChI=1S/C17H12INO/c18-15-7-8-16-14(12-15)10-11-19(16)17(20)9-6-13-4-2-1-3-5-13/h1-12H/b9-6+/i18-2

Standard InChI Key:  BYGZFMHGQICMIH-DETBOVQPSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.5986  -22.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974  -23.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122  -23.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104  -22.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258  -22.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261  -23.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8166  -23.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049  -23.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161  -22.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2276  -24.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136  -25.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0526  -24.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4636  -25.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2886  -25.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6964  -25.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5207  -25.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9355  -25.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5200  -24.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6972  -24.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840  -22.1835    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  7 10  1  0
  5  6  1  0
 10 11  2  0
 10 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
  1 20  1  0
M  ISO  1  20 125
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: 373.19

Molecular Weight (Monoisotopic): 372.9964

AlogP: 4.60

#Rotatable Bonds: 2

Polar Surface Area: 22.00

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.48

Np Likeness Score: -0.86

References

1. Yang Y, Duan XH, Deng JY, Jin B, Jia HM, Liu BL..  (2011)  Novel imaging agents for β-amyloid plaque based on the N-benzoylindole core.,  21  (18): [PMID:21802289] [10.1016/j.bmcl.2011.06.077]

Source

Source(1):

• Scientific Literature