Details of the Drug

General Information of Drug (ID: DMLYXBF)

Drug Name

Guanoxan

Synonyms

Guanoxan; Guanoxan [INN:BAN]; Guanoxane; Guanoxano; Guanoxano [INN-Spanish]; Guanoxanum; Guanoxanum [INN-Latin]; Guanoxon; ((2,3-Dihydro-1,4-benzodioxin-2-yl)methyl)guanidine; (1,4-Benzodioxan-2-ylmethyl)guanidine; 2165-19-7; Envacar (Salt/Mix); BRN 1251616; DSSTox_CID_26166; DSSTox_RID_81397; GUANIDINE, (1,4-BENZODIOXAN-2-YLMETHYL)-; Guanidine, ((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-; N-((2,3-Dihydro-1,4-benzodioxin-2-yl)methyl)guanidine; N-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]guanidine; NCGC00160462-01

Indication

Disease Entry	ICD 11	Status	REF
Essential hypertension	BA00	Phase 4	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

207.23

Topological Polar Surface Area (xlogp)

0.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C10H13N3O2
IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)guanidine
Canonical SMILES: C1C(OC2=CC=CC=C2O1)CN=C(N)N
InChI: HIUVKVDQFXDZHU-UHFFFAOYSA-N
InChIKey: 1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)

Cross-matching ID

PubChem CID: 16564
ChEBI ID: CHEBI:134871
CAS Number: 2165-19-7
DrugBank ID: DB13211
INTEDE ID: DR0797

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2D6 (CYP2D6)_{Main DME}	DECB0K3	CP2D6_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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10	Pharmacogenetics of schizophrenia. Am J Med Genet. 2000 Spring;97(1):98-106.
11	Roles of CYP2A6 and CYP2B6 in nicotine C-oxidation by human liver microsomes. Arch Toxicol. 1999 Mar;73(2):65-70.
12	Structure-activity relationship for human cytochrome P450 substrates and inhibitors. Drug Metab Rev. 2002 Feb-May;34(1-2):69-82.