Details of the Drug

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
• #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 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

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.