Details of the Drug

General Information of Drug (ID: DMIZMYQ)

Drug Name
Roxatidine
Synonyms
Desacetyl-tzu-0460; IV9VHT3YUM; ROXATIDINE; Roxatidine (INN); Roxatidine [INN:BAN]; 2-hydroxy-N-(3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)acetamide; 2-hydroxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide; 2-hydroxy-n-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}acetamide; 78273-80-0; 97900-88-4; Acetamide, 2-hydroxy-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)-; C17H26N2O3; N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]hydroxyacetamide; N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}hydroxyacetamide; UNII-IV9VHT3YUM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 306.4
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 6.1497 micromolar/kg/day [1]
Chemical Identifiers
Formula
C17H26N2O3
IUPAC Name
2-hydroxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide
Canonical SMILES
C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CO
InChI
InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)
InChIKey
BCCREUFCSIMJFS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
91276
CAS Number
78273-80-0
INTEDE ID
DR1447
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [2]
Cytochrome P450 2A6 (CYP2A6) DEJVYAZ CP2A6_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
2 Cytochrome P450 enzymes involved in the metabolic pathway of the histamine 2 (H2)-receptor antagonist roxatidine acetate by human liver microsomes. Arzneimittelforschung. 2001;51(8):651-8.