Details of the Drug

General Information of Drug (ID: DMS21CR)

Drug Name

2-((3-iodophenyl)(o-tolyloxy)methyl)morpholine

Synonyms

CHEMBL439030; 2-((3-iodophenyl)(o-tolyloxy)methyl)morpholine

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)

409.3

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H20INO2
IUPAC Name: 2-[(3-iodophenyl)-(2-methylphenoxy)methyl]morpholine
Canonical SMILES: CC1=CC=CC=C1OC(C2CNCCO2)C3=CC(=CC=C3)I
InChI: InChI=1S/C18H20INO2/c1-13-5-2-3-8-16(13)22-18(17-12-20-9-10-21-17)14-6-4-7-15(19)11-14/h2-8,11,17-18,20H,9-10,12H2,1H3
InChIKey: GUJGIDDFMFZKIV-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[1]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

Molecular Expression Atlas (MEA)

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References

1	Development of SPECT imaging agents for the norepinephrine transporters: [123I]INER. Bioorg Med Chem Lett. 2007 Jan 15;17(2):533-7.