Details of the Drug

General Information of Drug (ID: DM7FQVC)

Drug Name
3-(3'-furyl)-aniline
Synonyms 936249-46-6; 3-(3-furanyl)-Benzenamine; 3-(furan-3-yl)aniline; Benzenamine, 3-(3-furanyl)-; SCHEMBL1019148; CHEMBL222787; LQDARHFLRKPAMM-UHFFFAOYSA-N
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) 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
3-(furan-3-yl)aniline
Canonical SMILES
C1=CC(=CC(=C1)N)C2=COC=C2
InChI
InChI=1S/C10H9NO/c11-10-3-1-2-8(6-10)9-4-5-12-7-9/h1-7H,11H2
InChIKey
LQDARHFLRKPAMM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16203332
CAS Number
936249-46-6
TTD ID
D0GE9U

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 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
Norepinephrine transporter (NET) DTT SLC6A2 7.05E-01 7.02E-03 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.