Details of the Drug

General Information of Drug (ID: DMG9JSK)

Drug Name

4-Indol-1-ylmethyl-benzamidine

Synonyms

1-(4-Amidinobenzyl)indole; 83783-25-9; CHEMBL100569; 4-ABI; 4-Indol-1-ylmethyl-benzamidine; 4-(1h-indol-1-ylmethyl)benzenecarboximidamide; AC1L34FF; AC1Q1U95; CTK5F1124; DTXSID50232637; ZINC5162918; BDBM50027305; AKOS030584119; 4-((1h-indol-1-yl)methyl)benzimidamide; 4-(indol-1-ylmethyl)benzenecarboximidamide; KB-214170; Benzenecarboximidamide,4-(1H-indol-1-ylmethyl)-; Benzenecarboximidamide, 4-(1H-indol-1-ylmethyl)-

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)

249.31

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C16H15N3
IUPAC Name: 4-(indol-1-ylmethyl)benzenecarboximidamide
Canonical SMILES: C1=CC=C2C(=C1)C=CN2CC3=CC=C(C=C3)C(=N)N
InChI: InChI=1S/C16H15N3/c17-16(18)14-7-5-12(6-8-14)11-19-10-9-13-3-1-2-4-15(13)19/h1-10H,11H2,(H3,17,18)
InChIKey: VKEKMIKRPJWXHO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 134348
CAS Number: 83783-25-9
TTD ID: D0N1PW

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.