[123I]-2-(4,5-dihydroxy-2-iodophenyl)-7,8-dihydroxy-4H-chromen-4-one

ID: ALA4081286

PubChem CID: 137645498

Max Phase: Preclinical

Molecular Formula: C15H9IO6

Molecular Weight: 412.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2cc(O)c(O)cc2[123I])oc2c(O)c(O)ccc12

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

Standard InChI Key:  BZAYUZCWBSHPIQ-KIWWSDKQSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   13.4544   -7.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533   -8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1673   -8.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1654   -7.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8800   -7.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8835   -8.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5979   -8.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3135   -8.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3101   -7.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5911   -7.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0255   -8.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0264   -9.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7402  -10.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4538   -9.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4490   -8.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344   -8.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5865   -6.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7422  -10.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1692  -10.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1678   -9.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7392   -8.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299   -7.6650    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
 16 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: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.71

CX Basic pKa: ┄

CX LogP: 2.68

CX LogD: 1.87

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.36

Np Likeness Score: 1.00

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