Details of the Drug

General Information of Drug (ID: DMMLCSG)

• Drug Name: 1-(4-Bromo-2,5-difluorophenyl)-2-aminopropane
• Synonyms: CHEMBL509461; 1-(4-Bromo-2,5-difluorophenyl)-2-aminopropane

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); 250.08
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C9H10BrF2N
  IUPAC Name: 1-(4-bromo-2,5-difluorophenyl)propan-2-amine
  Canonical SMILES: CC(CC1=CC(=C(C=C1F)Br)F)N
  InChI: InChI=1S/C9H10BrF2N/c1-5(13)2-6-3-9(12)7(10)4-8(6)11/h3-5H,2,13H2,1H3
  InChIKey: TWIJKLXSGANTJL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44567544
  TTD ID: D04SIT

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]

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

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.