Triiodothyronine sulfamate

ID: ALA2074910

PubChem CID: 70691031

Max Phase: Preclinical

Molecular Formula: C15H15I3N2O7S

Molecular Weight: 748.07

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Triiodothyronine sulfamate | CHEMBL2074910|TRIIODOTHYRONINE SULFAMATE

Canonical SMILES:  NS(=O)(=O)O.N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O

Standard InChI:  InChI=1S/C15H12I3NO4.H3NO3S/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;1-5(2,3)4/h1-4,6,12,20H,5,19H2,(H,21,22);(H3,1,2,3,4)/t12-;/m0./s1

Standard InChI Key:  CUVQWWXZRPMTID-YDALLXLXSA-N

Molfile:  

     RDKit          2D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.4232    2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666    3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    3.1476    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -0.9774    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    0.6726    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    1.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -1.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    2.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666    3.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  3  2  0
  1 11  1  0
  1 13  1  0
  2  4  2  0
 12  2  1  0
  2 21  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  5 16  1  0
  6  8  2  0
  6 17  1  0
  7  9  1  0
  7 21  1  0
 10  8  1  0
  8 20  1  0
 11  9  2  0
  9 18  1  0
 10 12  2  0
 13 14  1  0
 14 15  1  0
 14 19  1  6
 15 22  1  0
 15 23  2  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 24 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074910

   TRIIODOTHYRONINE 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: 748.07

Molecular Weight (Monoisotopic): 747.7734

AlogP: ┄

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HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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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