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
Logarithm of the Partition Coefficient (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
UNII
V02KF5948M
DrugBank ID
DB03342
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]
Molecular Interaction Atlas (MIA) 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.