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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

361.4

Logarithm of the Partition Coefficient (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

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]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design of selective phenylglycine amide tissue factor/factor VIIa inhibitors. Bioorg Med Chem Lett. 2005 Feb 1;15(3):817-22.