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

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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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	PLA2G1B	OT1GG9FK	[4]
Drug toxicity	Not Available	PLCB1	OT9HYT7A	[4]
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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: JJCQSGDBDPYCEO-XVZSLQNASA-N
InChIKey: 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

Cross-matching ID

PubChem CID: 470999
ChEBI ID: CHEBI:37945
CAS Number: 34493-98-6
DrugBank ID: DB13270
INTEDE ID: DR2603

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]

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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]
Phospholipase A2 (PLA2G1B)	OT1GG9FK	PA21B_HUMAN	Drug Response	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.