Details of the Drug

General Information of Drug (ID: DMCW65Q)

Drug Name

((E)-7-But-2-enyl)-azepan-(2Z)-ylideneamine

Synonyms

CHEMBL89459; ((E)-7-But-2-enyl)-azepan-(2Z)-ylideneamine; BDBM50104655

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)

166.26

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C10H18N2
IUPAC Name: 2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
Canonical SMILES: C/C=C/CC1CCCCC(=N1)N
InChI: InChI=1S/C10H18N2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h2-3,9H,4-8H2,1H3,(H2,11,12)/b3-2+
InChIKey: JYALIDLLQJSBKD-NSCUHMNNSA-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	Selective heterocyclic amidine inhibitors of human inducible nitric oxide synthase. Bioorg Med Chem Lett. 2001 Oct 8;11(19):2651-3.