Details of the Drug

General Information of Drug (ID: DMHMT49)

Drug Name
AI3-23606
Synonyms
AMOT0097; FUBFWTUFPGFHOJ-UHFFFAOYSA-N; Furan, 2-nitro-; Furan, nitro-; LS-70264; Nitrofuran; Nitrofuran (VAN); Q-103253; Q27116311; TC-155289; TRA0000166; ZINC1689931; 17EZI4D981; 2-NITROFURAN; 2-Nitrofuran, 97%; 2-Nitrofurane; 27194-24-7; 5-17-01-00296 (Beilstein Handbook Reference); 5-Nitrofuran; 609-39-2; 9109AB; AI3-23606; AKOS015900364; AM20100483; ANW-66544; BCP23236; BRN 0112523; C-51401; C14414; CHEBI:34890; CTK1A5052; DB-002205; FCH1116845; FT-0632538; H118; NSC 59983; NSC-59983; NSC59983; SCHEMBL30623; UNII-17EZI4D981
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 113.07
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C4H3NO3
IUPAC Name
2-nitrofuran
Canonical SMILES
C1=COC(=C1)[N+](=O)[O-]
InChI
FUBFWTUFPGFHOJ-UHFFFAOYSA-N
InChIKey
1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H
Cross-matching ID
PubChem CID
11865
ChEBI ID
CHEBI:34890
CAS Number
609-39-2
INTEDE ID
DR2213

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Oxygen-insensitive NADPH nitroreductase A (nfsA) DEX5D46 NFSA_SALTY Substrate [1]
Nitroreductase (NTR) DEAN5EW NFSB_ENTCL Substrate [2]
Oxygen-insensitive NADPH nitroreductase B (nfsB) DEOWDK1 NFSB_SALTY Substrate [1]
Retro-nitroreductase (rNR) DEKVGPX A0A0H3CM55_ENTCC Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Delamanid is not metabolized by Salmonella or human nitroreductases: a possible mechanism for the lack of mutagenicity. Regul Toxicol Pharmacol. 2017 Mar;84:1-8.
2 Overexpression, isotopic labeling, and spectral characterization of Enterobacter cloacae nitroreductase. Protein Expr Purif. 1998 Jun;13(1):53-60.
3 Retro-nitroreductase, a putative evolutionary precursor to Enterobacter cloacae strain 96-3 nitroreductase. Antioxid Redox Signal. 2001 Oct;3(5):747-55.