Details of the Drug

General Information of Drug (ID: DMZ1TNM)

• Drug Name: 4-(3'-furyl)-aniline
• Synonyms: Benzenamine, 4-(3-furanyl)-; 4-(furan-3-yl)aniline; 4-furan-3-yl-phenylamine; CHEMBL374967; SCHEMBL1016530; NSKKXDBWURWAOW-UHFFFAOYSA-N; AKOS013265082

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); 159.18
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C10H9NO
  IUPAC Name: 4-(furan-3-yl)aniline
  Canonical SMILES: C1=CC(=CC=C1C2=COC=C2)N
  InChI: InChI=1S/C10H9NO/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-7H,11H2
  InChIKey: NSKKXDBWURWAOW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44420988
  CAS Number: 936249-47-7
  TTD ID: D05CBG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_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
Norepinephrine transporter (NET)	DTT	SLC6A2	7.05E-01	7.02E-03	0.07

References

• [1] Designing active template molecules by combining computational de novo design and human chemist's expertise. J Med Chem. 2007 Apr 19;50(8):1925-32.