SID26755290

ID: ALA1325961

Cas Number: 561-28-4

PubChem CID: 67846

Product Number: Y35856, Order Now?

Max Phase: Preclinical

Molecular Formula: C20H10I4O4

Molecular Weight: 821.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21

Standard InChI:  InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H

Standard InChI Key:  FWQKRBDABCRWKV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.0958    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    1.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    3.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -1.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -3.0667    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -1.0792    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -2.6542    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.4958    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  1  1  0
  6  1  1  0
  7  4  1  0
  8 13  1  0
  9 10  2  0
 10 17  1  0
 11 14  2  0
 12 15  1  0
 13 16  2  0
 14  6  1  0
 15  5  2  0
 16  5  1  0
 17  6  2  0
 18  3  2  0
 19  8  1  0
 20  9  1  0
 21 10  1  0
 22 11  1  0
 23 13  1  0
 24 12  1  0
 25  4  2  0
 26  7  2  0
 27 25  1  0
 28 27  2  0
  7  3  1  0
 11  9  1  0
 12  8  2  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1325961

   IODOPHTHALEIN

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: 821.91

Molecular Weight (Monoisotopic): 821.6758

AlogP: 5.98

#Rotatable Bonds: 2

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.91

CX Basic pKa: ┄

CX LogP: 8.07

CX LogD: 7.26

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.25

Np Likeness Score: 0.25

References

1. PubChem BioAssay data set, 

2. Torosyan H, Shoichet BK..  (2019)  Protein Stability Effects in Aggregate-Based Enzyme Inhibition.,  62  (21): [PMID:31589047] [10.1021/acs.jmedchem.9b01019]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays