Details of the Drug

General Information of Drug (ID: DMRG80O)

Drug Name

(S)-2-Amino-6-[(E)-ethylimino]-hexanoic acid

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)

172.22

Logarithm of the Partition Coefficient (xlogp)

-2.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C8H16N2O2
IUPAC Name: (2S)-2-amino-6-ethyliminohexanoic acid
Canonical SMILES: CCN=CCCC[C@@H](C(=O)O)N
InChI: InChI=1S/C8H16N2O2/c1-2-10-6-4-3-5-7(9)8(11)12/h6-7H,2-5,9H2,1H3,(H,11,12)/t7-/m0/s1
InChIKey: SWSFWCQRQUCVNB-ZETCQYMHSA-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 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.