Details of the Drug

General Information of Drug (ID: DMW4XKQ)

Drug Name
7-nitro-1H-indazole
Synonyms
7-Nitroindazole; 7-nitroindazole; 7-Nitro-1H-indazole; 2942-42-9; 1H-Indazole, 7-nitro-; 7-nitro-indazole; 7-NI; UNII-UX0N37CMVH; CCRIS 3309; EINECS 220-934-4; NSC 72843; UX0N37CMVH; BRN 0006809; MLS000028452; CHEMBL247378; PQCAUHUKTBHUSA-UHFFFAOYSA-N; MFCD00022789; SMR000058266; 7NI; 2h-indazole,7-nitro-; SR-01000075512; 7- Nitroindazole; 7-Nitroisoindazole; Tocris-0602; PubChem14009; AC1L1CGU; Spectrum3_001980; Spectrum2_001715; Opera_ID_1690; Lopac-N-7778; ACMC-209h8w; AC1Q1Y3U; 7-Nitroindazole, > NCIOpen2_000477; Lopac0_000839; BSPBio_003580
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) 1.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H5N3O2
IUPAC Name
7-nitro-1H-indazole
Canonical SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])NN=C2
InChI
InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)
InChIKey
PQCAUHUKTBHUSA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1893
ChEBI ID
CHEMBL247378
CAS Number
2942-42-9
UNII
UX0N37CMVH
DrugBank ID
DB02207
TTD ID
D03WOZ
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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 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 [3]
Nitric-oxide synthase inducible (NOS2) TTF10I9 NOS2_HUMAN Inhibitor [3]
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 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: 5127).
2 Fluorinated indazoles as novel selective inhibitors of nitric oxide synthase (NOS): synthesis and biological evaluation. Bioorg Med Chem. 2009 Sep 1;17(17):6180-7.
3 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.