Details of the Drug

General Information of Drug (ID: DM7T80N)

Drug Name
Nitroarginine
Synonyms
Arginine, N(G)-nitro-; L-Ornithine, N5-[imino(nitroamino)methyl]-; C6H13N5O4; omega-Nitroarginine; .omega.-Nitroarginine; Arginine, omega-nitro-; N(G)-Methyl-L-arginine; L-Ornithine, N5-(imino(nitroamino)methyl)-; Arginine, .omega.-nitro-; N(sup G)-Nitro-L-arginine; Arginine, omega-nitro-, L-; nitroarginin; EINECS 218-418-9; n5-(n-nitrocarbamimidoyl)ornithine; Dl-Nitro Arginine; NO2Arg; AI3-62168; NOARG; Norvaline, (+)-; N(omega)-Nitroarginine
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 219.2
Logarithm of the Partition Coefficient (xlogp) -3.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C6H13N5O4
IUPAC Name
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoic acid
Canonical SMILES
C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-]
InChI
InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
InChIKey
MRAUNPAHJZDYCK-BYPYZUCNSA-N
Cross-matching ID
PubChem CID
440005
ChEBI ID
CHEMBL227744
CAS Number
2149-70-4
UNII
A70UKS48FE
DrugBank ID
DB04185
TTD ID
D0GC1Y
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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 brain (NOS1) TTZUFI5 NOS1_HUMAN Inhibitor [1]
Nitric-oxide synthase endothelial (NOS3) TTCM4B3 NOS3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Nitric-oxide synthase brain (NOS1) DTT NOS1 5.20E-01 0.02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Crystal structure of nitric oxide synthase bound to nitro indazole reveals a novel inactivation mechanism. Biochemistry. 2001 Nov 13;40(45):13448-55.