Details of the Drug

General Information of Drug (ID: DMIHO0P)

Drug Name
PIPEROXAN
Synonyms
Piperoxan; Benodaine; Piperoxane; 59-39-2; Fourneau 933; Piperoxan [INN:BAN]; Piperoxanum [INN-Latin]; Piperoxane [INN-French]; F933; Piperoxano [INN-Spanish]; 2-Piperidinomethyl-1,4-benzodioxan; 933F; Piperidine, 1-(1,4-benzodioxan-2-ylmethyl)-; BRN 0222516; CHEMBL31836; NCGC00160643-01; Piperidine,1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-; 1,4-Benzodioxane, 2-(piperidinomethyl)-; Piperidine, 1-((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-; 1,4-BENZODIOXAN, 2-(PIPERIDINOMETHYL)-
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) 233.31
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H19NO2
IUPAC Name
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
Canonical SMILES
C1CCN(CC1)CC2COC3=CC=CC=C3O2
InChI
InChI=1S/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12/h2-3,6-7,12H,1,4-5,8-11H2
InChIKey
LYKMMUBOEFYJQG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6040
ChEBI ID
CHEMBL31836
CAS Number
59-39-2
TTD ID
D04PYQ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-2A (ADRA2A) TTWG9A4 ADA2A_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2B (ADRA2B) TTWM4TY ADA2B_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2C (ADRA2C) TT2NUT5 ADA2C_HUMAN Inhibitor [1]
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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
Adrenergic receptor alpha-2C (ADRA2C) DTT ADRA2C 1.76E-01 -0.06 -0.28
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References

1 alpha 2 adrenoceptors: classification, localization, mechanisms, and targets for drugs. J Med Chem. 1982 Dec;25(12):1389-401.