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
CHEBI:27960
CAS Number
2149-70-4
DrugBank ID
DB04223
TTD ID
D0GC1Y

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.