[123I]-3-Iodo-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-4H-chromen-4-one

ID: ALA4090090

PubChem CID: 137641707

Max Phase: Preclinical

Molecular Formula: C15H9IO6

Molecular Weight: 412.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)c([123I])cc12

Standard InChI:  InChI=1S/C15H9IO6/c16-8-4-7-10(18)5-12(22-15(7)14(21)13(8)20)6-1-2-9(17)11(19)3-6/h1-5,17,19-21H/i16-4

Standard InChI Key:  MPRZFAHKURXPMZ-KIWWSDKQSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   24.9708  -14.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9696  -15.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6837  -15.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6818  -14.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3964  -14.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3998  -15.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1142  -15.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8298  -15.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8265  -14.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1075  -14.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5418  -15.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5427  -16.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2566  -17.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9702  -16.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9653  -15.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2508  -15.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1029  -13.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2585  -18.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6855  -17.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6842  -16.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2556  -15.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2569  -14.3342    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8 11  1  0
 10 17  2  0
 13 18  1  0
 14 19  1  0
  3 20  1  0
  2 21  1  0
  1 22  1  0
M  ISO  1  22 123
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: 412.13

Molecular Weight (Monoisotopic): 411.9444

AlogP: 2.89

#Rotatable Bonds: 1

Polar Surface Area: 111.13

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.70

CX Basic pKa: ┄

CX LogP: 2.68

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.36

Np Likeness Score: 1.02

References

1. Waghorn PA, Jackson MR, Gouverneur V, Vallis KA..  (2017)  Targeting telomerase with radiolabeled inhibitors.,  125  [PMID:27657809] [10.1016/j.ejmech.2016.09.028]

Source

Source(1):

• Scientific Literature