Crofelemer (CHEM028689)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:37:35 UTC
Update Date2016-11-09 01:18:44 UTC
Accession NumberCHEM028689
Identification
Common NameCrofelemer
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Euler gaddum substance pMeSH
Euler-gaddum substance pMeSH
Hypothalamic substance pMeSH
SP(1-11)MeSH
Substance p, euler-gaddumMeSH
Substance p, hypothalamicMeSH
P, Euler-gaddum substanceMeSH
P, Hypothalamic substanceMeSH
P, SubstanceMeSH
Chemical FormulaC63H98N18O13S
Average Molecular Mass1347.650 g/mol
Monoisotopic Mass1346.728 g/mol
CAS Registry Number148465-45-6
IUPAC Name(2S)-2-({[(2S)-1-[(2S)-6-amino-2-({[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-3-(C-hydroxycarbonimidoyl)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}propyl]pentanediimidic acid
Traditional Namesubstance P
SMILES[H][C@](N)(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCSC)C(O)=N
InChI IdentifierInChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChI KeyADNPLDHMAVUMIW-CUZNLEPHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Phenylalanine or derivatives
  • Glutamine or derivatives
  • Leucine or derivatives
  • Methionine or derivatives
  • Proline or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • N-acylpyrrolidine
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Benzenoid
  • Fatty acyl
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Guanidine
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Thioether
  • Carboximidamide
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP1.19ALOGPS
logP2.14ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)2.99ChemAxon
pKa (Strongest Basic)12.03ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area547.52 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity399.12 m³·mol⁻¹ChemAxon
Polarizability144.5 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02wa-1319101010-209f8038eedc515a4d6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02ta-2729101110-7d4d3932d047407e1218Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02mj-9835202000-3628a96e37d0d507d9c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f92-6079000000-c6a896a4135dad2d4620Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9133000000-514803d766a008324128Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9101000000-1af52acc0df0cbc52a65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0029000000-b5f97a1da15502c0c1afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0012-1169000000-a04f2ec20ff6d30dc926Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0229-8932111101-9720f0235d543843d4faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-0009000006-61a7c5777d1ad504bff9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-6349102111-2d0762c3d5759d3629d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kp-9500051150-b99c6b1e4f9f470281c8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303403
FooDB IDFDB013189
Phenol Explorer IDNot Available
KNApSAcK IDC00057959
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID33558
ChEBI IDNot Available
PubChem Compound ID36511
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available