Details of the Drug

General Information of Drug (ID: DMH7SIX)

Drug Name
5-Nitroindazole
Synonyms
5-Nitro-1H-indazole; 5401-94-5; 1H-INDAZOLE, 5-NITRO-; UNII-235Y7P37ZD; CCRIS 4134; NSC 5032; EINECS 226-451-5; BRN 0007936; CHEMBL165372; WSGURAYTCUVDQL-UHFFFAOYSA-N; 235Y7P37ZD; MFCD00005693; 5NI; 2H-Indazole, 5-nitro-; 5-Nitroindazol; 5-nitro indazole; 5-nitro-indazole; 5-nitro-1H-indazol; 5-nitro-IH-indazole; 5-nitro-2H-indazole; PubChem15672; 4lm0; AC1L2IGS; ACMC-209lc9; DSSTox_RID_83391; DSSTox_CID_29272; 5-Nitroindazole, > DSSTox_GSID_49316; KSC490O7N; 5-Nitro-1H-indazole 99%; MLS000728712; 5-23-06-00180 (B
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 163.13
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H5N3O2
IUPAC Name
5-nitro-1H-indazole
Canonical SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C=NN2
InChI
InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
InChIKey
WSGURAYTCUVDQL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
21501
ChEBI ID
CHEMBL165372
CAS Number
5401-94-5
UNII
235Y7P37ZD
DrugBank ID
DB04534
TTD ID
D0VB2W
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nitric-oxide synthase endothelial (NOS3) TTCM4B3 NOS3_HUMAN Inhibitor [1]
Nitric-oxide synthase inducible (NOS2) TTF10I9 NOS2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.