Details of the Drug

General Information of Drug (ID: DMQXP7C)

Drug Name

3-Isobutyl-[1,4]thiazepan-(5E)-ylideneamine

Synonyms

CHEMBL185919; 3-Isobutyl-[1,4]thiazepan-(5E)-ylideneamine

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)

186.32

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C9H18N2S
IUPAC Name: 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
Canonical SMILES: CC(C)CC1CSCCC(=N1)N
InChI: InChI=1S/C9H18N2S/c1-7(2)5-8-6-12-4-3-9(10)11-8/h7-8H,3-6H2,1-2H3,(H2,10,11)
InChIKey: KMFANDQFKVBAJW-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 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	Synthesis of analogs of (1,4)-3- and 5-imino oxazepane, thiazepane, and diazepane as inhibitors of nitric oxide synthases. Bioorg Med Chem Lett. 2004 Dec 6;14(23):5907-11.