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]
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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
CAS Number: 5401-94-5
DrugBank ID: DB04534
TTD ID: D0VB2W

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Amine oxidase B (MAOB)	OTTDFM1O	AOFB_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.
2	Inhibition of the bioactivation of the neurotoxin MPTP by antioxidants, redox agents and monoamine oxidase inhibitors. Food Chem Toxicol. 2011 Aug;49(8):1773-81.