Details of the Drug

General Information of Drug (ID: DMUGQIV)

• Drug Name: 2-chloro-5-nitro-N-phenylbenzamide
• Synonyms: 2-Chloro-5-nitro-N-phenylbenzamide; GW9662; 22978-25-2; GW 9662; 2-Chloro-5-nitrobenzanilide; GW-9662; MLS001056751; CHEBI:79993; 2-Chloro-5-nitro-N-phenyl-benzamide; 2-Chloro-5-nitro-N-4-phenylbenzamide; benzamide, 2-chloro-5-nitro-N-phenyl-; SMR000326735; (2-chloro-5-nitrophenyl)-N-benzamide; SR-01000075999; Tocris-1508; Spectrum5_001989; Lopac-M-6191; AC1LD8S0; DSSTox_RID_79570; DSSTox_CID_20723; DSSTox_GSID_40723; Lopac0_000798; KBioGR_000361; KBioSS_000361; BSPBio_001021; SCHEMBL420231; CHEMBL375270; GTPL3442; cid_644213

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 276.67
  Topological Polar Surface Area (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C13H9ClN2O3
  IUPAC Name: 2-chloro-5-nitro-N-phenylbenzamide
  Canonical SMILES: C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl
  InChI: InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
  InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 644213
  ChEBI ID: CHEBI:79993
  CAS Number: 22978-25-2
  DrugBank ID: DB07863
  TTD ID: D00ACX
  INTEDE ID: DR2165

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	TTZMAO3	PPARG_HUMAN	Inhibitor	[1]
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_HUMAN	Inhibitor	[3]
Retinoic acid receptor RXR-alpha (RXRA)	TT6PEUO	RXRA_HUMAN	Inhibitor	[1]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Oxygen-insensitive NADPH nitroreductase A (nfsA)	DEX5D46	NFSA_SALTY	Substrate	[4]
Oxygen-insensitive NADPH nitroreductase B (nfsB)	DEOWDK1	NFSB_SALTY	Substrate	[4]

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
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	DTT	PPARG	2.41E-01	-0.06	-0.25

References

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