[125I](E/Z)-3-(4-(Dimethylamino)benzylidene)-5-iodoindolin-2-one

ID: ALA2069434

PubChem CID: 70682459

Max Phase: Preclinical

Molecular Formula: C17H15IN2O

Molecular Weight: 390.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C=C2C(=O)Nc3ccc([125I])cc32)cc1

Standard InChI:  InChI=1S/C17H15IN2O/c1-20(2)13-6-3-11(4-7-13)9-15-14-10-12(18)5-8-16(14)19-17(15)21/h3-10H,1-2H3,(H,19,21)/i18-2

Standard InChI Key:  UKQFLSBOEQVNAM-HGTLKWEASA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   12.9236   -6.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9224   -7.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6372   -8.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6354   -6.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3508   -6.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3511   -7.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1415   -7.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6299   -7.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1411   -6.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4549   -7.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3967   -8.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2037   -8.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4563   -9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2625   -9.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8152   -9.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5563   -8.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7507   -8.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2076   -8.0809    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   18.6225   -9.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8787  -10.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735   -8.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  2  0
  5  6  1  0
  7 11  2  3
 11 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
 17 12  1  0
  7  8  1  0
  2 18  1  0
  8  9  1  0
 15 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  ISO  1  18 125
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: 390.22

Molecular Weight (Monoisotopic): 390.0229

AlogP: 3.85

#Rotatable Bonds: 2

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.28

CX Basic pKa: 4.62

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -1.07

References

1. 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]

Source

Source(1):

• Scientific Literature