Details of the Drug

General Information of Drug (ID: DMDUZ2H)

Drug Name

2-Amino-5-(N-nitro-guanidino)-pentanoic acid

Synonyms

CHEMBL353794; N-nitro-l-arg; KSC911C9L; SCHEMBL5271958; CTK8B1195; BDBM50049252; ANW-24471; ZINC27740002

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): 1

Molecular Weight (mw)

219.2

Logarithm of the Partition Coefficient (xlogp)

-3.5

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-[carbamimidoyl(nitro)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)2-1-3-10(6(8)9)11(14)15/h4H,1-3,7H2,(H3,8,9)(H,12,13)/t4-/m0/s1
InChIKey: ZXGQUZOHXHNDPE-BYPYZUCNSA-N

Cross-matching ID

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 Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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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.