Details of the Drug

General Information of Drug (ID: DM37GWL)

Drug Name

Benzamidine

Synonyms

benzamidine; Benzimidamide; Benzenecarboximidamide; 618-39-3; Phenylamidine; UNII-KUE3ZY3J1F; NSC 243704; CCRIS 2952; Benzamidine (Protonated); EINECS 210-546-3; KUE3ZY3J1F; CHEMBL20936; CHEBI:41033; PXXJHWLDUBFPOL-UHFFFAOYSA-N; BDN; 1oss; 2ast; 1bra; Benzenecarboxamidine; 1v2m; 1v2j; 1h4w; 1ce5; 1c5o; 2j9n; 1f5k; 1c5p; 1v2v; 1v2s; 1v2l; 1c5z; 1v2u; AC1L1DFX; Lopac-B-6506; ACMC-1B9LG; SCHEMBL9207; Lopac0_000203; MLS001066369; GTPL7566; AC1Q1U98; DTXSID8045012; 1670-14-0 (hydrochloride); ZINC36634; CTK2F5055; 1w80; 1j16; 1j15; MolPort-000-001-395

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)

120.15

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C7H8N2
IUPAC Name: benzenecarboximidamide
Canonical SMILES: C1=CC=C(C=C1)C(=N)N
InChI: InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2332
ChEBI ID: CHEBI:41033
CAS Number: 618-39-3
DrugBank ID: DB03127
TTD ID: D07SFI

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	[2]
Kallikrein-6 (KLK6)	TTLPF4X	KLK6_HUMAN	Inhibitor	[2]
Suppressor of tumorigenicity 14 protein (ST14)	TTPRO7W	ST14_HUMAN	Inhibitor	[2]
Urokinase-type plasminogen activator (PLAU)	TTGY7WI	UROK_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Epidermal growth factor receptor (EGFR)	OTAPLO1S	EGFR_HUMAN	Gene/Protein Processing	[3]
Proto-oncogene tyrosine-protein kinase Src (SRC)	OTETYX40	SRC_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Urokinase-type plasminogen activator (PLAU)	DTT	PLAU	5.32E-70	1.07	1.82

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7566).
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3	Benzamides and benzamidines as specific inhibitors of epidermal growth factor receptor and v-Src protein tyrosine kinases. Bioorg Med Chem. 2004 Jul 1;12(13):3529-42. doi: 10.1016/j.bmc.2004.04.030.