Details of the Drug

General Information of Drug (ID: DM47XR8)

Drug Name

N-(5-Amino-6-oxo-heptyl)-acetamidine

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): 0

Molecular Weight (mw)

185.27

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H19N3O
IUPAC Name: N'-(5-amino-6-oxoheptyl)ethanimidamide
Canonical SMILES: CC(=O)C(CCCCN=C(C)N)N
InChI: InChI=1S/C9H19N3O/c1-7(13)9(11)5-3-4-6-12-8(2)10/h9H,3-6,11H2,1-2H3,(H2,10,12)
InChIKey: ADHBRNMPDLVKQT-UHFFFAOYSA-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	Evaluation of pyrrolidin-2-imines and 1,3-thiazolidin-2-imines as inhibitors of nitric oxide synthase. Bioorg Med Chem Lett. 2004 Sep 6;14(17):4539-44.