Details of the Drug

General Information of Drug (ID: DMNZMH6)

Drug Name
3-iodotyrosine
Synonyms
2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid; 3078-39-5; 3-Iodo-DL-tyrosine; C9H10INO3; 3-iodo-l-tyr; AC1Q4PGG; ACMC-209og3; SCHEMBL159411; AC1L1M60; GTPL5117; CTK7I4445; UQTZMGFTRHFAAM-UHFFFAOYSA-N; MolPort-006-167-934; NSC210787; AKOS022187633; S(-)-3-Iodo-4-hydroxy- phenylamine; TRA0009499; MCULE-7084802066; AN-8912; NSC-210787; FCH1320103; SC-11023; KB-32311; AX8285033; Z5788; 2-Amino-3-(3-iodo-4-hydroxyphenyl)propionic acid; 2-Amino-3-(4-hydroxy-3-iodophenyl)propionic acid; 2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 307.08
Logarithm of the Partition Coefficient (xlogp) -1.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H10INO3
IUPAC Name
(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
Canonical SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O
InChI
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
InChIKey
UQTZMGFTRHFAAM-ZETCQYMHSA-N
Cross-matching ID
PubChem CID
439744
ChEBI ID
CHEMBL479789
CAS Number
70-78-0
UNII
FRQ98U4U27
DrugBank ID
DB01758
TTD ID
D0CI3A
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine 3-monooxygenase (TH) TTUHP71 TY3H_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Iodotyrosine deiodinase 1 (IYD) OT8BQWTE IYD1_HUMAN Regulation of Drug Effects [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine 3-monooxygenase (TH) DTT TH 9.10E-04 -2.73 -1.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5117).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1243).
3 In vitro screening for chemical inhibition of the iodide recycling enzyme, iodotyrosine deiodinase. Toxicol In Vitro. 2021 Mar;71:105073. doi: 10.1016/j.tiv.2020.105073. Epub 2020 Dec 29.