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Colistimethate

July 24, 2017
Common Name

Colistimethate Description

Colistimethate is an antibiotic that has been shown to have bactericidal activity against aerobic gram-negative microorganisms. Colistimethate is particliarly indicated when the infection is caused by sensitive strains of Pseudomonas aeruginosa. Structure

MOLSDFPDBSMILESInChI

Synonyms

Value Source Colistin methaneslifonate sodium saltHMDB Colistin sodium methaneslifonateHMDB Colistin sodium methaneslifonate from bacillus colistinusHMDB Colistimethate sodiumMeSH Colistimethate, disodium saltMeSH Colistinmethaneslifonic acidMeSH

Chemical Formlia

C58H105N16O28S5 Average Molecliar Weight

1634.87 Monoisotopic Molecliar Weight

1633.588775306 IUPAC Name

[(3-{3-hydroxy-2-[2-(6-methyloctanamido)-4-[(slifonatomethyl)amino]butanamido]butanamido}-3-{[3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris({2-[(slifonatomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)amino]methaneslifonate Traditional Name

colistimethate CAS Registry Number

8068-28-8 SMILES

CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O

InChI Identifier

InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-5

InChI Key

BSSIRFLGSWHWDE-UHFFFAOYSA-I Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as polypeptides. These are peptides containing ten or more amino acid residues. Kingdom

Chemical entities Super Class

Organic compounds Class

Organic Polymers Sub Class

Polypeptides Direct Parent

Polypeptides Alternative Parents

  • Cyclic peptides
  • Macrolactams
  • N-acyl-alpha amino acids and derivatives
  • Alpha amino acid amides
  • N-acyl amines
  • Organoslifonic acids
  • Alkaneslifonic acids
  • Slifonyls
  • Lactams
  • Secondary alcohols
  • Secondary carboxylic acid amides
  • Azacyclic compounds
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Organic anions

    • Substituents

  • Polypeptide
  • Cyclic alpha peptide
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Alkaneslifonic acid
  • Slifonyl
  • Organoslifonic acid
  • Organoslifonic acid or derivatives
  • Organic slifonic acid or derivatives
  • Carboxamide group
  • Lactam
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organoslifur compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic anion
  • Aliphatic heteromonocyclic compound

    • Molecliar Framework

    Aliphatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Drug

    • Biofunction

  • Antibacterial Agents

    • Application

  • Pharmaceutical

    • Cellliar locations

    Not Available Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water Solubility4.17e+00 g/LNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility4.17 mg/mLALOGPS logP-1.2ALOGPS logP-17ChemAxon logS-2.6ALOGPS pKa (Strongest Acidic)-4.3ChemAxon pKa (Strongest Basic)6.46ChemAxon Physiological Charge-5ChemAxon Hydrogen Acceptor Count33ChemAxon Hydrogen Donor Count18ChemAxon Polar Surface Area706.71 Å2ChemAxon Rotatable Bond Count44ChemAxon Refractivity370.19 m3·mol-1ChemAxon Polarizability161.9 Å3ChemAxon Number of Rings1ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

    Not Available Biofluid Locations

  • Blood
  • Urine

    • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01111

  • 21059682

    • details UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01111

  • 21059682

    • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB01111 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    26329515 KEGG Compound ID

    C13553 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB15243 Metagene Link

    HMDB15243 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Tacrolimus (monohydrate)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    PMID: 17341137

    Last updated on