2-(4,5,6,7-tetraiodo-1,3-dioxoisoindolin-2-yl)acetic acid

ID: ALA3818384

Cas Number: 19231-60-8

PubChem CID: 4462449

Product Number: C347261, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H3I4NO4

Molecular Weight: 708.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CN1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O

Standard InChI:  InChI=1S/C10H3I4NO4/c11-5-3-4(6(12)8(14)7(5)13)10(19)15(9(3)18)1-2(16)17/h1H2,(H,16,17)

Standard InChI Key:  FLSXICNYHDJIAW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    1.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    2.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -2.7132    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.3452    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.7132    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  5 13  1  0
  8 13  2  0
  7 14  2  0
  5 15  2  0
 12 16  1  0
 11 17  1  0
 10 18  1  0
  9 19  1  0
  2  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3818384

   CAY10578

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: 708.75

Molecular Weight (Monoisotopic): 708.6241

AlogP: 2.79

#Rotatable Bonds: 2

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.42

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 0.58

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.22

Np Likeness Score: -0.46

References

1. Ehrt C, Brinkjost T, Koch O..  (2016)  Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design.,  59  (9): [PMID:27046190] [10.1021/acs.jmedchem.6b00078]

Source

Source(1):

• Scientific Literature