4-epi-vancosaminyl derivative of vancomycin
Star0
Identification
- Generic Name
- 4-epi-vancosaminyl derivative of vancomycin
- DrugBank Accession Number
- DB04431
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 1595.47
Monoisotopic: 1593.5466578 - Chemical Formula
- C73H91Cl2N10O26
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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 / Disaccharides / Diarylethers / O-glycosyl compounds / 1-hydroxy-2-unsubstituted benzenoids show 25 more
- Substituents
- 1,2-aminoalcohol / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Acetal / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid show 48 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XJHXLMVKYIVZTE-LOALFDMRSA-Q
- InChI
- InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p+3/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1
- IUPAC Name
- (2S,3R,4S,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-azaniumyl-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-40-carboxy-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylazaniumyl)pentanamido]-20,23,26,42,44-pentaoxo-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(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-2,4-dimethyloxan-4-aminium
- SMILES
- [H]N([H])C(=O)C[C@@H]1N([H])C(=O)[C@H](N([H])C(=O)[C@@H](CC(C)C)[N+]([H])([H])C)[C@H](O)C2=CC(Cl)=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@@](C)([C@@H](O)[C@H](C)O4)[N+]([H])([H])[H])C4=CC(=C3)[C@@]([H])(N([H])C1=O)C(=O)N([H])[C@]1([H])C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@H](N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@H](O[C@H]1C[C@@](C)([C@@H](O)[C@H](C)O1)[N+]([H])([H])[H])C1=CC(Cl)=C(O4)C=C1)C(O)=O)C=C2
References
- 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 0.0282 mg/mL ALOGPS logP 1.16 ALOGPS logP -4.6 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 2.98 Chemaxon pKa (Strongest Basic) 9.38 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 24 Chemaxon Hydrogen Donor Count 20 Chemaxon Polar Surface Area 582.79 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 416.26 m3·mol-1 Chemaxon Polarizability 154.98 Å3 Chemaxon Number of Rings 11 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 - 0.9764 Blood Brain Barrier - 0.9894 Caco-2 permeable - 0.6968 P-glycoprotein substrate Substrate 0.8524 P-glycoprotein inhibitor I Non-inhibitor 0.9326 P-glycoprotein inhibitor II Non-inhibitor 0.9632 Renal organic cation transporter Non-inhibitor 0.954 CYP450 2C9 substrate Non-substrate 0.8534 CYP450 2D6 substrate Non-substrate 0.8286 CYP450 3A4 substrate Substrate 0.6634 CYP450 1A2 substrate Non-inhibitor 0.886 CYP450 2C9 inhibitor Non-inhibitor 0.8954 CYP450 2D6 inhibitor Non-inhibitor 0.9148 CYP450 2C19 inhibitor Non-inhibitor 0.8835 CYP450 3A4 inhibitor Non-inhibitor 0.8829 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7805 Ames test Non AMES toxic 0.5895 Carcinogenicity Non-carcinogens 0.8827 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5915 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9985 hERG inhibition (predictor II) Non-inhibitor 0.8067
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52