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
BCCREUFCSIMJFS-UHFFFAOYSA-N
InChIKey
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)
Cross-matching ID
PubChem CID
91276
CAS Number
78273-80-0
INTEDE ID
DR1447

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.