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
InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H
InChIKey
FUBFWTUFPGFHOJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11865
ChEBI ID
CHEMBL34890
CAS Number
609-39-2
INTEDE ID
DR2213
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.