Balhimycin
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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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
Clinical Trials
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
Property Value Source Water Solubility 0.209 mg/mL ALOGPS logP 1.53 ALOGPS logP -3.3 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 2.99 Chemaxon pKa (Strongest Basic) 8.95 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 24 Chemaxon Hydrogen Donor Count 18 Chemaxon Polar Surface Area 527.33 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 345.92 m3·mol-1 Chemaxon Polarizability 138.43 Å3 Chemaxon Number of Rings 10 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7876 Blood Brain Barrier - 0.991 Caco-2 permeable - 0.7094 P-glycoprotein substrate Substrate 0.8562 P-glycoprotein inhibitor I Non-inhibitor 0.8781 P-glycoprotein inhibitor II Non-inhibitor 0.9636 Renal organic cation transporter Non-inhibitor 0.9503 CYP450 2C9 substrate Non-substrate 0.8535 CYP450 2D6 substrate Non-substrate 0.8323 CYP450 3A4 substrate Substrate 0.6686 CYP450 1A2 substrate Non-inhibitor 0.9046 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.8309 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7268 Ames test Non AMES toxic 0.5927 Carcinogenicity Non-carcinogens 0.8826 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5856 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9987 hERG inhibition (predictor II) Non-inhibitor 0.8098
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 366.4068 predictedDeepCCS 1.0 (2019) [M+H]+ 368.06003 predictedDeepCCS 1.0 (2019) [M+Na]+ 374.21686 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52