Details of the Drug

General Information of Drug (ID: DMRI503)

Drug Name

3-Butyl-[1,4]oxazepan-(5Z)-ylideneamine

Synonyms

CHEMBL89282; 3-Butyl-[1,4]oxazepan-(5Z)-ylideneamine; SCHEMBL8550109; BDBM50104656

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)

170.25

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C9H18N2O
IUPAC Name: 3-butyl-2,3,6,7-tetrahydro-1,4-oxazepin-5-amine
Canonical SMILES: CCCCC1COCCC(=N1)N
InChI: InChI=1S/C9H18N2O/c1-2-3-4-8-7-12-6-5-9(10)11-8/h8H,2-7H2,1H3,(H2,10,11)
InChIKey: YXURWRQCUHZROM-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 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	Selective heterocyclic amidine inhibitors of human inducible nitric oxide synthase. Bioorg Med Chem Lett. 2001 Oct 8;11(19):2651-3.