Details of the Drug

General Information of Drug (ID: DM95R6O)

Drug Name
3-(2-Amino-ethyl)-5-imino-[1,4]oxazepane
Synonyms CHEMBL89735; 3-(2-Amino-ethyl)-5-imino-[1,4]oxazepane; SCHEMBL8551346; BDBM50104651
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 157.21
Logarithm of the Partition Coefficient (xlogp) -1.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H15N3O
IUPAC Name
3-(2-aminoethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-5-amine
Canonical SMILES
C1COCC(N=C1N)CCN
InChI
InChI=1S/C7H15N3O/c8-3-1-6-5-11-4-2-7(9)10-6/h6H,1-5,8H2,(H2,9,10)
InChIKey
ZPHRNAHMHZVACD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44323014
TTD ID
D07MFH

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective heterocyclic amidine inhibitors of human inducible nitric oxide synthase. Bioorg Med Chem Lett. 2001 Oct 8;11(19):2651-3.