ID: ALA2074891

Max Phase: Preclinical

Molecular Formula: C15H14I3NO8S

Molecular Weight: 650.98

Molecule Type: Small molecule

Representations

Synonyms (1): reverse Triiodothyronine sulfate
Synonyms from Alternative Forms(1):

Canonical SMILES:  N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O=S(=O)(O)O

Standard InChI:  InChI=1S/C15H12I3NO4.H2O4S/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8;1-5(2,3)4/h1-3,5-6,12,20H,4,19H2,(H,21,22);(H2,1,2,3,4)/t12-;/m0./s1

Standard InChI Key:  SSXICUQXINRZFT-YDALLXLXSA-N

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

Properties

Molecular Weight: 650.98

Molecular Weight (Monoisotopic): 650.7901

AlogP: 3.95

#Rotatable Bonds: 5

Polar Surface Area: 92.78

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.72

CX Basic pKa: 9.45

CX LogP: 2.80

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.43

Np Likeness Score: 0.46

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