Details of the Drug

General Information of Drug (ID: DMTX0PZ)

Drug Name
Dibekacin
Synonyms
Debecacin; Dibekacin sulfate; Dibekacina; Dibekacina [INN-Spanish]; Dibekacine; Dibekacine [INN-French]; Dibekacinum; Dibekacinum [INN-Latin]; Dideoxykanamycin B; Kappati; Panamicin; dibekacin; 3',4'-Dideoxykanamycin B; 34493-98-6; 45ZFO9E525; BRN 1441606; CHEBI:37945; DKB; DKM; EINECS 252-064-6; O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-6))-2-deoxy-L-streptamine; UNII-45ZFO9E525
ATC Code
J01GB09: Dibekacin
J01GB: Other aminoglycosides
J01G: AMINOGLYCOSIDE ANTIBACTERIALS
J01: ANTIBACTERIALS FOR SYSTEMIC USE
J: ANTIINFECTIVES FOR SYSTEMIC USE
S01AA29: Dibekacin
S01AA: Antibiotics
S01A: ANTIINFECTIVES
S01: OPHTHALMOLOGICALS
S: SENSORY ORGANS
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 451.5
Logarithm of the Partition Coefficient (xlogp) -5.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 13
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [1]
Clearance
The drug present in the plasma can be removed from the body at the rate of 0.8 mL/min/kg [2]
Elimination
81% of drug is excreted from urine in the unchanged form [1]
Half-life
The concentration or amount of drug in body reduced by one-half in 2.4 hours [2]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 5.4593 micromolar/kg/day [3]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.13 L/kg [2]
Adverse Drug Reaction (ADR)
ADR Term Variation Related DOT DOT ID REF
Drug toxicity Not Available PLCB1 OT9HYT7A [4]
Chemical Identifiers
Formula
C18H37N5O8
IUPAC Name
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
Canonical SMILES
C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N
InChI
InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
InChIKey
JJCQSGDBDPYCEO-XVZSLQNASA-N
Cross-matching ID
PubChem CID
470999
ChEBI ID
CHEMBL37945
CAS Number
34493-98-6
UNII
45ZFO9E525
DrugBank ID
DB13270
INTEDE ID
DR2603
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
Aminoglycoside phosphotransferase (aph-Ib)
Main DME 		DE5WGIM A0A075C7U3_CAMJU Substrate [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1 (PLCB1) OT9HYT7A PLCB1_HUMAN Drug Response [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 BDDCS applied to over 900 drugs
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 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
4 ADReCS-Target: target profiles for aiding drug safety research and application. Nucleic Acids Res. 2018 Jan 4;46(D1):D911-D917. doi: 10.1093/nar/gkx899.
5 Novel aminoglycoside 2''-phosphotransferase identified in a gram-negative pathogen. Antimicrob Agents Chemother. 2013 Jan;57(1):452-7.