Details of the Drug

General Information of Drug (ID: DMM7DHB)

• Drug Name: 3-bromo-7-nitro-1H-indazole
• Synonyms: 3-Bromo-7-nitroindazole; 3-Bromo-7-nitro-1H-indazole; 3-bromo-7-nitroindazole; 74209-34-0; 1H-Indazole,3-bromo-7-nitro-; 3-bromo-7-nitro-2H-indazole; CHEMBL479014; NFSTZPMYAZRZPC-UHFFFAOYSA-N; MFCD00159910; AK-27879; SR-01000075708; 3-bromo-7NI; Tocris-0735; 3-Br-7-Nitroindazole; AC1L1BXC; Lopac-B-2050; 3-Br-7NI; Lopac0_000161; BSPBio_002434; BSPBio_001502; KBioGR_000222; KBioSS_000222; SPECTRUM1505105; SCHEMBL499422; SCHEMBL499421; GTPL5113; KBio3_000444; KBio3_000443; KBio2_002790; CTK5D9545; BCBcMAP01_000129; KBio2_005358; KBio2_000222; DTXSID90274319; OR6862T; 3-Bromo-7-Nitroindazole

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 242.03
  Logarithm of the Partition Coefficient (xlogp); 2.4
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C7H4BrN3O2
  IUPAC Name: 3-bromo-7-nitro-2H-indazole
  Canonical SMILES: C1=CC2=C(NN=C2C(=C1)[N+](=O)[O-])Br
  InChI: InChI=1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)
  InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1649
  ChEBI ID: CHEMBL479014
  CAS Number: 74209-34-0
  DrugBank ID: DB01997
  TTD ID: D0X5QJ
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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nitric-oxide synthase brain (NOS1)	TTZUFI5	NOS1_HUMAN	Inhibitor	[2]
Nitric-oxide synthase endothelial (NOS3)	TTCM4B3	NOS3_HUMAN	Inhibitor	[2]
Nitric-oxide synthase inducible (NOS2)	TTF10I9	NOS2_HUMAN	Inhibitor	[2]

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
Nitric-oxide synthase inducible (NOS2)	DTT	NOS2	4.24E-02	-0.27	-0.88

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5113).
• [2] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.