ID: ALA2074581

Max Phase: Preclinical

Molecular Formula: C15H11I4NO7S

Molecular Weight: 856.94

Molecule Type: Small molecule

Representations

Synonyms (1): Thyroxine sulfate
Synonyms from Alternative Forms(1):

Canonical SMILES:  NC(Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O

Standard InChI:  InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)

Standard InChI Key:  QYXIJUZWSSQICT-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 856.94

Molecular Weight (Monoisotopic): 856.6435

AlogP: 4.03

#Rotatable Bonds: 7

Polar Surface Area: 136.15

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -2.87

CX Basic pKa: 9.43

CX LogP: 4.31

CX LogD: 0.87

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.28

Np Likeness Score: 0.66

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