Identification

Generic Name
Balhimycin
DrugBank Accession Number
DB04111
Background

Balhimycin is a novel glycopeptide antibiotic.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 1447.25
Monoisotopic: 1445.4145497
Chemical Formula
C66H73Cl2N9O24
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
140932-79-2
InChI Key
WKNFBFHAYANQHF-UHFFFAOYSA-N
InChI
InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)
IUPAC Name
2-[(4-amino-4,6-dimethyl-5-oxooxan-2-yl)oxy]-22-(carbamoylmethyl)-5,47-dichloro-18,32,35,37-tetrahydroxy-19-[4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34(39),35,37,46,49-pentadecaene-40-carboxylic acid
SMILES
CNC(CC(C)C)C(=O)NC1C(O)C2=CC=C(OC3=C(OC4OC(CO)C(O)C(O)C4O)C4=CC(=C3)C(NC(=O)C(CC(N)=O)NC1=O)C(=O)NC1C3=CC=C(O)C(=C3)C3=C(C=C(O)C=C3O)C(NC(=O)C(NC1=O)C(OC1CC(C)(N)C(=O)C(C)O1)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2

References

Synthesis Reference

Manfred Lohner, Stefan Scheuermann, Laszlo Vertesy, "Use of balhimycin as production promoter in animals, and production promoter compositions." U.S. Patent US5719121, issued April, 1988.

US5719121
General References
Not Available
KEGG Compound
C15711
PubChem Compound
445877
PubChem Substance
46507027
ChemSpider
17288121

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.209 mg/mLALOGPS
logP1.53ALOGPS
logP-3.3ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.99ChemAxon
pKa (Strongest Basic)8.95ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area527.33 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity345.92 m3·mol-1ChemAxon
Polarizability138.43 Å3ChemAxon
Number of Rings10ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7876
Blood Brain Barrier-0.991
Caco-2 permeable-0.7094
P-glycoprotein substrateSubstrate0.8562
P-glycoprotein inhibitor INon-inhibitor0.8781
P-glycoprotein inhibitor IINon-inhibitor0.9636
Renal organic cation transporterNon-inhibitor0.9503
CYP450 2C9 substrateNon-substrate0.8535
CYP450 2D6 substrateNon-substrate0.8323
CYP450 3A4 substrateSubstrate0.6686
CYP450 1A2 substrateNon-inhibitor0.9046
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9026
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7268
Ames testNon AMES toxic0.5927
CarcinogenicityNon-carcinogens0.8826
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5856 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9987
hERG inhibition (predictor II)Non-inhibitor0.8098
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52