Details of the Drug

General Information of Drug (ID: DMO7NXE)

Drug Name
1-Butyl-3-(2-dimethylamino-ethyl)-1H-indol-4-ol
Synonyms CHEMBL198124; 1-Butyl-3-(2-dimethylamino-ethyl)-1H-indol-4-ol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 260.37
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H24N2O
IUPAC Name
1-butyl-3-[2-(dimethylamino)ethyl]indol-4-ol
Canonical SMILES
CCCCN1C=C(C2=C1C=CC=C2O)CCN(C)C
InChI
InChI=1S/C16H24N2O/c1-4-5-10-18-12-13(9-11-17(2)3)16-14(18)7-6-8-15(16)19/h6-8,12,19H,4-5,9-11H2,1-3H3
InChIKey
HVOYRIYIBILDHN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44404886
TTD ID
D0AP6N

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]
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Inhibitor [1]
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_HUMAN Inhibitor [1]
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
5-HT 2C receptor (HTR2C) DTT HTR2C 1.02E-02 -0.45 -0.37
5-HT 2C receptor (HTR2C) DTT HTR2C 2.27E-01 0.27 0.6
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
5-HT 2B receptor (HTR2B) DTT HTR2B 1.29E-01 -0.04 -0.14
5-HT 2B receptor (HTR2B) DTT HTR2B 1.13E-01 -0.04 -0.26
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 SAR of psilocybin analogs: discovery of a selective 5-HT 2C agonist. Bioorg Med Chem Lett. 2005 Oct 15;15(20):4555-9.