Details of the Drug

General Information of Drug (ID: DMBJERO)

Drug Name

BCX-140

Synonyms

4-(Acetylamino)-3-guanidinobenzoic acid; BANA-113; UNII-V02KF5948M; BANA 113; CHEMBL55440; 170447-93-5; V02KF5948M; Benzoic acid, 4-(acetylamino)-3-((aminoiminomethyl)amino)-; 4-acetamido-3-guanidino-benzoic acid; Benzoic acid, 4-(acetylamino)-3-[(aminoiminomethyl)amino]-; 1inf; AC1L9JI9; 4-acetamido-3-(diaminomethylideneamino)benzoic acid; SCHEMBL141675; BDBM4707; UDQJOWCVSMIZJP-UHFFFAOYSA-N; 4-Acetylamino-3-guanidino-benzoic acid; 3-carbamimidamido-4-acetamidobenzoic acid; 3-(2,2-diaminoimino)-4-methylcarboxamidobenzoate; BANA-113; BANA-153; BANA-205; BANA-206; Neuraminidase inhibitors, BioCryst; 4-(Acetylamino)-3-Guanidinobenzoic Acid

Indication

Disease Entry	ICD 11	Status	REF
Influenza virus infection	1E30-1E32	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

236.23

Topological Polar Surface Area (xlogp)

-0.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C10H12N4O3
IUPAC Name: 4-acetamido-3-(diaminomethylideneamino)benzoic acid
Canonical SMILES: CC(=O)NC1=C(C=C(C=C1)C(=O)O)N=C(N)N
InChI: InChI=1S/C10H12N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)
InChIKey: UDQJOWCVSMIZJP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 446323
CAS Number: 170447-93-5
TTD ID: D0XJ0P

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Influenza Neuraminidase (Influ NA)	TT50QJ3	NRAM_I33A0	Inhibitor	[2], [3], [4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006335)
2	CN patent application no. 104447481, Benzoic acid thiourea anti-influenza virus compounds as well as preparation method and use thereof.
3	Neuraminidase inhibitors: zanamivir and oseltamivir. Ann Pharmacother. 2001 Jan;35(1):57-70.
4	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
5	Current and future antiviral therapy of severe seasonal and avian influenza. Antiviral Res. 2008 Apr;78(1):91-102.
6	Developing new antiviral agents for influenza treatment: what does the future hold Clin Infect Dis. 2009 Jan 1;48 Suppl 1:S3-13.
7	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
8	Inhibition of neuraminidase inhibitor-resistant influenza virus by DAS181, a novel sialidase fusion protein. PLoS One. 2009 Nov 6;4(11):e7838.
9	US patent application no. 2010,0081,713, Compositions and methods for treating viral infections.
10	Neuraminidase inhibitory activities of flavonols isolated from Rhodiola rosea roots and their in vitro anti-influenza viral activities. Bioorg Med Chem. 2009 Oct 1;17(19):6816-23.