Details of the Drug

General Information of Drug (ID: DMBKZDJ)

Drug Name
(5-Imino-[1,4]thiazepan-3-yl)-methanol
Synonyms CHEMBL361722; (5-Imino-[1,4]thiazepan-3-yl)-methanol
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) 160.24
Logarithm of the Partition Coefficient (xlogp) -1.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C6H12N2OS
IUPAC Name
(5-amino-2,3,6,7-tetrahydro-1,4-thiazepin-3-yl)methanol
Canonical SMILES
C1CSCC(N=C1N)CO
InChI
InChI=1S/C6H12N2OS/c7-6-1-2-10-4-5(3-9)8-6/h5,9H,1-4H2,(H2,7,8)
InChIKey
LARUWSZSMYBJIP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44396191
TTD ID
D01XOR

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]
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 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.