[125I](Z)-2-(4-(Methylamino)benzylidene)-5-iodoindolin-3-one

ID: ALA2069435

PubChem CID: 70686685

Max Phase: Preclinical

Molecular Formula: C16H13IN2O

Molecular Weight: 376.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(/C=C2\Nc3ccc([125I])cc3C2=O)cc1

Standard InChI:  InChI=1S/C16H13IN2O/c1-18-12-5-2-10(3-6-12)8-15-16(20)13-9-11(17)4-7-14(13)19-15/h2-9,18-19H,1H3/b15-8-/i17-2

Standard InChI Key:  RRXNKIRFKWHJJD-VIJUOLHASA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.2764   -8.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -8.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -9.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -7.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -8.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489   -8.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -9.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -8.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -7.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -9.3976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033  -10.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -8.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -7.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -7.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -7.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -6.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -6.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -7.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -5.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -5.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  2 10  1  0
  5  6  1  0
  7 11  2  0
  8 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 16 19  1  0
  9  5  1  0
 19 20  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: 376.20

Molecular Weight (Monoisotopic): 376.0073

AlogP: 3.98

#Rotatable Bonds: 2

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.57

CX Basic pKa: 4.41

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: -0.64

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