Details of the Drug

General Information of Drug (ID: DMZSWDM)

Drug Name
(S)-2-Amino-5-(N-methyl-guanidino)-pentanoic acid
Synonyms
delta-N-Methylarginine; N(5)-methyl-L-arginine; CHEMBL99636; N(5)-carbamimidoyl-N(5)-methyl-L-ornithine; CHEBI:21848; 77044-73-6; L-NMA; 6-monomethyl-l-arginine; AC1Q3XG3; AC1L5A8F; SCHEMBL2307076; DTXSID70227848; BDBM50049254; L-Ornithine, N(5)-(aminoiminomethyl)-N(5)-methyl-; (2S)-2-amino-5-[carbamimidoyl(methyl)amino]pentanoic acid; (2S)-2-amino-5-(carbamimidoyl-methylamino)pentanoic acid
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): 1 Molecular Weight (mw) 188.23
Logarithm of the Partition Coefficient (xlogp) -3.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C7H16N4O2
IUPAC Name
(2S)-2-amino-5-[carbamimidoyl(methyl)amino]pentanoic acid
Canonical SMILES
CN(CCC[C@@H](C(=O)O)N)C(=N)N
InChI
InChI=1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/t5-/m0/s1
InChIKey
XKCWNEVAXQCMGP-YFKPBYRVSA-N
Cross-matching ID
PubChem CID
173566
ChEBI ID
CHEMBL99636
CAS Number
77044-73-6
TTD ID
D0N8EU
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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]
Nitric-oxide synthase inducible (NOS2) TTF10I9 NOS2_HUMAN Inhibitor [1]
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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
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References

1 2-Iminopiperidine and other 2-iminoazaheterocycles as potent inhibitors of human nitric oxide synthase isoforms. J Med Chem. 1996 Feb 2;39(3):669-72.