Details of the Drug

General Information of Drug (ID: DM53KZX)

Drug Name

DOM

Synonyms

2,5-Dimethoxy-4-methylamphetamine; STP (hallucinogen); (RS)-DOM; DOM; 15588-95-1; dl-2,5-Dimethoxy-4-methylamphetamine; 2,5-Dimethoxymethylamphetamine; 4-Methyl-2,5-dimethoxyamphetamine; (+-)-DOM; dl-4-Methyl-2,5-dimethoxyamphetamine; 2',5'-Dimethoxy-4'-methylamphetamine; CHEMBL8600; (+-)-2,5-Dimethoxy-4-methylamphetamine; 2,5-Dimethoxy-4-methylphenylisopropylamine; 2,5-Dimethoxy-4,alpha-dimethylphenethylamin; DEA No. 7395; 2,5-Dimethoxy-alpha,4-dimethylphenylethylamine; 2-(2,5-Dimethoxy-4-methylphenyl)-2-aminopropane

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)

209.28

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H19NO2
IUPAC Name: 1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine
Canonical SMILES: CC1=CC(=C(C=C1OC)CC(C)N)OC
InChI: InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3
InChIKey: NTJQREUGJKIARY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 85875
CAS Number: 15588-95-1
DrugBank ID: DB01528
TTD ID: D08XYR

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	[2]

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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
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

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: 164).
2	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.