Thyroxine sulfamate

ID: ALA2074911

PubChem CID: 70693177

Max Phase: Preclinical

Molecular Formula: C15H14I4N2O7S

Molecular Weight: 873.97

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Thyroxine sulfamate | THYROXINE SULFAMATE|CHEMBL2074911

Canonical SMILES:  NS(=O)(=O)O.N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O

Standard InChI:  InChI=1S/C15H11I4NO4.H3NO3S/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;1-5(2,3)4/h1-2,4-5,12,21H,3,20H2,(H,22,23);(H3,1,2,3,4)/t12-;/m0./s1

Standard InChI Key:  VZIJPBFIKKZOCM-YDALLXLXSA-N

Molfile:  

     RDKit          2D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0955    2.2688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    3.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    2.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -2.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    3.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    3.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -0.3238    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -3.6238    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -0.3238    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -1.1488    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  6  7  2  0
  6 11  1  0
  6 12  1  0
  7  8  1  0
  8  9  2  0
  8 26  1  0
  9 10  1  0
  9 22  1  0
 10 11  2  0
 10 28  1  0
 12 13  1  0
 13 14  1  0
 13 21  1  6
 14 24  2  0
 14 25  1  0
 15 16  2  0
 15 20  1  0
 15 22  1  0
 16 17  1  0
 17 18  2  0
 17 27  1  0
 18 19  1  0
 18 23  1  0
 19 20  2  0
 19 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074911

   THYROXINE SULFAMATE

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: 873.97

Molecular Weight (Monoisotopic): 873.6701

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Friesema EC, Docter R, Moerings EP, Stieger B, Hagenbuch B, Meier PJ, Krenning EP, Hennemann G, Visser TJ..  (1999)  Identification of thyroid hormone transporters.,  254  (1): [PMID:9918867] [10.1006/bbrc.1998.9974]

Source

Source(1):

• TP-search Transporter Database