Details of the Drug

General Information of Drug (ID: DMKCX5N)

Drug Name
N-Butyl-N'-Hydroxyguanidine
Synonyms
N-BUTYL-N'-HYDROXYGUANIDINE; N-BUTYL-N'-HYDROXY-GUANIDINE; 140215-98-1; 1-Butyl-2-hydroxyguanidine; BHH; 2-butyl-1-hydroxyguanidine; 1-butyl-3-hydroxyguanidine; AC1L9KE0; SCHEMBL611006; CHEMBL308745; SCHEMBL10339979; HMS3649P20; 1917AH; ZINC13536006; AKOS017474991; AKOS011771255; DB02727; SR-01000946753
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) 131.18
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C5H13N3O
IUPAC Name
2-butyl-1-hydroxyguanidine
Canonical SMILES
CCCCN=C(N)NO
InChI
InChI=1S/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)
InChIKey
ULDDTFAPYWLDGF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
447030
CAS Number
140215-98-1
DrugBank ID
DB02727
TTD ID
D0Q7VU

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]
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 brain (NOS1) DTT NOS1 5.20E-01 0.02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.