Details of the Drug

General Information of Drug (ID: DM3L0F8)

Drug Name

3-iodothyronamine

Synonyms

CHEMBL201002; 3'-iodothyronamine; 3''-iodothyronamine; GTPL2145; SCHEMBL13886595; BDBM50181801; 4-[4-(2-aminoethyl)phenoxy]-2-iodophenol

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)

355.17

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H14INO2
IUPAC Name: 4-[4-(2-aminoethyl)-2-iodophenoxy]phenol
Canonical SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CCN)I
InChI: InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2
InChIKey: XIINYOJWNGOUPF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Trace amine-associated receptor-1 (TAAR1)	TTIU98M	TAAR1_HUMAN	Agonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Ammonium transporter Rh type C (RHCG)	OT1MTYUH	RHCG_HUMAN	Regulation of Drug Effects	[3]
Calcium/manganese antiporter SLC30A10 (SLC30A10)	OTXM5JW4	ZNT10_HUMAN	Regulation of Drug Effects	[3]
Cationic amino acid transporter 2 (SLC7A2)	OTAMWBVM	CTR2_HUMAN	Regulation of Drug Effects	[3]
Equilibrative nucleobase transporter 1 (SLC43A3)	OTR60ZLA	S43A3_HUMAN	Regulation of Drug Effects	[3]
Equilibrative nucleoside transporter 2 (SLC29A2)	OTUAOB8T	S29A2_HUMAN	Regulation of Drug Effects	[3]
Glucose-6-phosphate exchanger SLC37A1 (SLC37A1)	OTSYK97W	G6PT2_HUMAN	Regulation of Drug Effects	[3]
High affinity cationic amino acid transporter 1 (SLC7A1)	OTR2ZVA8	CTR1_HUMAN	Regulation of Drug Effects	[3]
High affinity copper uptake protein 1 (SLC31A1)	OTXLRTUB	COPT1_HUMAN	Regulation of Drug Effects	[3]
Inactive sodium-dependent neutral amino acid transporter B(0)AT3 (SLC6A18)	OTRKJWAS	S6A18_HUMAN	Regulation of Drug Effects	[3]
Long-chain fatty acid transport protein 1 (SLC27A1)	OTK03OZN	S27A1_HUMAN	Regulation of Drug Effects	[3]

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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
Trace amine-associated receptor-1 (TAAR1)	DTT	TAAR1	6.12E-01	-0.01	-0.06

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: 2145).
2	Exploring the structure-activity relationship of the ethylamine portion of 3-iodothyronamine for rat and mouse trace amine-associated receptor 1. J Med Chem. 2007 Jun 14;50(12):2787-98.
3	Identification and characterization of 3-iodothyronamine intracellular transport. Endocrinology. 2009 Apr;150(4):1991-9.