Details of the Drug

General Information of Drug (ID: DMNLCUH)

Drug Name

Racemic DOTFM

Synonyms

Racemic DOTFM; CHEMBL6620; 2-(2,5-Dimethoxy-4-trifluoromethyl-phenyl)-1-methyl-ethylamine; 159277-07-3; DOTFM; SCHEMBL14655679; DTXSID40439330; BDBM50038370

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)

263.26

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C12H16F3NO2
IUPAC Name: 1-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine
Canonical SMILES: CC(CC1=CC(=C(C=C1OC)C(F)(F)F)OC)N
InChI: InChI=1S/C12H16F3NO2/c1-7(16)4-8-5-11(18-3)9(12(13,14)15)6-10(8)17-2/h5-7H,4,16H2,1-3H3
InChIKey: WPGOTSORDNBMHP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10400521
CAS Number: 159277-07-3
TTD ID: D08VLD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
5-HT 2A receptor (HTR2A)	DTT	HTR2A	1.68E-01	-0.3	-0.14
5-HT 2A receptor (HTR2A)	DTT	HTR2A	5.59E-01	0.15	0.21

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	The role of lipophilicity in determining binding affinity and functional activity for 5-HT2A receptor ligands. Bioorg Med Chem. 2008 Apr 15;16(8):4661-9.