Balhimycin

Identification

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Name
Balhimycin
Accession Number
DB04111  (EXPT00727)
Type
Small Molecule
Groups
Experimental
Description

Balhimycin is a novel glycopeptide antibiotic.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
140932-79-2
Weight
Average: 1465.26
Monoisotopic: 1463.4251144
Chemical Formula
C66H75Cl2N9O25
InChI Key
WGNYATXHHZVWKP-QRTFSVDQSA-N
InChI
InChI=1S/C66H75Cl2N9O25/c1-23(2)12-34(71-5)57(87)76-49-51(83)26-7-10-38(32(67)14-26)98-40-16-28-17-41(56(40)102-64-54(86)53(85)52(84)42(22-78)100-64)99-39-11-8-27(15-33(39)68)55(101-44-21-65(4,70)66(95,96)24(3)97-44)50-62(92)75-48(63(93)94)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(59(89)77-50)74-60(90)47(28)73-58(88)35(20-43(69)82)72-61(49)91/h6-11,13-19,23-24,34-35,42,44,46-55,64,71,78-81,83-86,95-96H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,91)(H,73,88)(H,74,90)(H,75,92)(H,76,87)(H,77,89)(H,93,94)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,64-,65-/m0/s1
IUPAC Name
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5,15-dichloro-18,20,23,26,32,35,37,42,44-nonahydroxy-19-{[(2R)-1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino}-22-[(C-hydroxycarbonimidoyl)methyl]-48-{[(2S,3R,4S,5S,6R)-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),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid
SMILES
[H][C@](CC(C)C)(NC)C(O)=N[C@@]1([H])C(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@]2([H])C3=CC(OC4=C(Cl)C=C(C=C4)[C@@]1([H])O)=C(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(OC1=C(Cl)C=C(C=C1)[C@@]([H])(O[C@@]1([H])C[C@](C)(N)C(O)(O)[C@]([H])(C)O1)[C@]1([H])N=C(O)[C@]([H])(N=C2O)C2=CC(=C(O)C=C2)C2=C(C=C(O)C=C2O)[C@]([H])(N=C1O)C(O)=O)=C3

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

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
External Links
KEGG Compound
C15711
PubChem Compound
445877
PubChem Substance
46507027
ChemSpider
393380

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.126 mg/mLALOGPS
logP0.8ALOGPS
logP4.37ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)1.98ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count32ChemAxon
Hydrogen Donor Count21ChemAxon
Polar Surface Area572.65 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity362.14 m3·mol-1ChemAxon
Polarizability141.01 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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Cyclic peptides / Aminoglycosides / Phenolic glycosides / Leucine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Diarylethers / O-glycosyl compounds / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids
show 24 more
Substituents
Alpha-oligopeptide / Aminoglycoside core / Cyclic alpha peptide / Phenolic glycoside / Leucine or derivatives / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / O-glycosyl compound / Glycosyl compound / Diaryl ether
show 47 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
polyol (CHEBI:47250)

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:53