Details of the Drug

General Information of Drug (ID: DME3PUT)

Drug Name
4-(4-Benzyloxy-3-methoxy-benzylamino)-benzamidine
Synonyms benzylamine 6; CHEMBL179938; BDBM13580
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) 361.4
Topological Polar Surface Area (xlogp) 3.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H23N3O2
IUPAC Name
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide
Canonical SMILES
COC1=C(C=CC(=C1)CNC2=CC=C(C=C2)C(=N)N)OCC3=CC=CC=C3
InChI
InChI=1S/C22H23N3O2/c1-26-21-13-17(14-25-19-10-8-18(9-11-19)22(23)24)7-12-20(21)27-15-16-5-3-2-4-6-16/h2-13,25H,14-15H2,1H3,(H3,23,24)
InChIKey
YPLDWUAEABIXKN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23646462
TTD ID
D02XPB

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]
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [1]
Coagulation factor VII (F7) TTF0EGX FA7_HUMAN Inhibitor [1]
Coagulation factor Xa (F10) TTCIHJA FA10_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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