Details of the Drug

General Information of Drug (ID: DMFGSLO)

Drug Name
N-(Chlorophenyl)-N'-Hydroxyguanidine
Synonyms
130974-86-6; N-(CHLOROPHENYL)-N'-HYDROXYGUANIDINE; Guanidine, N-(4-chlorophenyl)-N'-hydroxy-; N-(4-chloro)phenyl-N'-hydroxyguanidine; Guanidine,N-(4-chlorophenyl)-N'-hydroxy-; C7H8ClN3O; ACMC-1CA1V; SCHEMBL2213727; CHEMBL323202; AC1L490B; CTK4B7016; DTXSID90156823; AKOS017474904; AKOS011771250; AKOS030602610; 1-(4-Chlorophenyl)-3-hydroxyguanidine; DB04559; 2-(4-chlorophenyl)-1-hydroxyguanidine
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) 185.61
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C7H8ClN3O
IUPAC Name
2-(4-chlorophenyl)-1-hydroxyguanidine
Canonical SMILES
C1=CC(=CC=C1N=C(N)NO)Cl
InChI
InChI=1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)
InChIKey
JYBXKTLYOMPMQY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
181426
CAS Number
130974-86-6
DrugBank ID
DB04559
TTD ID
D08DNK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nitric-oxide synthase endothelial (NOS3) TTCM4B3 NOS3_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 endothelial (NOS3) DTT NOS3 3.68E-01 -0.11 -0.85
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.