General Information of Drug (ID: DMDIH96)

Drug Name
[2-(4-Fluoro-1H-indol-3-yl)-ethyl]-dimethyl-amine
Synonyms CHEMBL197646; SCHEMBL6108769; [2-(4-Fluoro-1H-indol-3-yl)-ethyl]-dimethyl-amine; ISJZKVWGUWBUFG-UHFFFAOYSA-N; BDBM50171264; 1644-64-0; 4-fluoro-3-(dimethylaminoethyl)-1H-indole
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) 206.26
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H15FN2
IUPAC Name
2-(4-fluoro-1H-indol-3-yl)-N,N-dimethylethanamine
Canonical SMILES
CN(C)CCC1=CNC2=C1C(=CC=C2)F
InChI
InChI=1S/C12H15FN2/c1-15(2)7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,6-7H2,1-2H3
InChIKey
ISJZKVWGUWBUFG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11492162
TTD ID
D06ABJ

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.