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]
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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: CHEBI:27847
CAS Number: 70-78-0
DrugBank ID: DB01758
TTD ID: D0CI3A

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Iodotyrosine deiodinase 1 (IYD)	OT8BQWTE	IYD1_HUMAN	Regulation of Drug Effects	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.