Details of the Drug

General Information of Drug (ID: DM3RGLE)

Drug Name
1-(3-Nitro-benzyl)-1H-indole-5-carboxamidine
Synonyms CHEMBL329730; 1-(3-Nitro-benzyl)-1H-indole-5-carboxamidine; BDBM50027293
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) 294.31
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H14N4O2
IUPAC Name
1-[(3-nitrophenyl)methyl]indole-5-carboximidamide
Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CN2C=CC3=C2C=CC(=C3)C(=N)N
InChI
InChI=1S/C16H14N4O2/c17-16(18)13-4-5-15-12(9-13)6-7-19(15)10-11-2-1-3-14(8-11)20(21)22/h1-9H,10H2,(H3,17,18)
InChIKey
SHTQZODGNRZEIP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44332057
TTD ID
D0EH1F

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cationic trypsinogen (PRSS1) TT2WR1T TRY1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Aromatic amidines: comparison of their ability to block respiratory syncytial virus induced cell fusion and to inhibit plasmin, urokinase, thrombin... J Med Chem. 1983 Feb;26(2):294-8.