Details of the Drug

General Information of Drug (ID: DMT3IOB)

Drug Name

8-[(3-Trifluoromethyl)benzyloxy]caffeine

Synonyms

8-[(3-Trifluoromethyl)benzyloxy]caffeine; CHEMBL602466

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)

368.31

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C16H15F3N4O3
IUPAC Name: 1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione
Canonical SMILES: CN1C2=C(N=C1OCC3=CC(=CC=C3)C(F)(F)F)N(C(=O)N(C2=O)C)C
InChI: InChI=1S/C16H15F3N4O3/c1-21-11-12(22(2)15(25)23(3)13(11)24)20-14(21)26-8-9-5-4-6-10(7-9)16(17,18)19/h4-7H,8H2,1-3H3
InChIKey: MJKQEGLZEOPZNY-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

Molecular Expression Atlas (MEA)

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References

1	Inhibition of monoamine oxidase by 8-benzyloxycaffeine analogues. Bioorg Med Chem. 2010 Feb;18(3):1018-28.