Vapiprost hydrochloride (CHEM018493)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:17:18 UTC
Update Date2016-11-09 01:15:48 UTC
Accession NumberCHEM018493
Identification
Common NameVapiprost hydrochloride
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
VapiprostMeSH
7-(5-(((1,1'-Biphenyl)-4-yl)methoxy)-3-hydroxy-2-(1-piperidinyl)cyclopentyl)-4-heptanoic acidMeSH
Vapiprost HCLChEMBL
GR-32191bChEMBL
(Z)-7-[(1R,2R,3S,5S)-3-Hydroxy-5-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoate;hydrochlorideGenerator
Chemical FormulaC30H40ClNO4
Average Molecular Mass514.100 g/mol
Monoisotopic Mass513.265 g/mol
CAS Registry Number87248-13-3
IUPAC Name(4Z)-7-[(1R,2R,3S,5S)-5-({[1,1'-biphenyl]-4-yl}methoxy)-3-hydroxy-2-(piperidin-1-yl)cyclopentyl]hept-4-enoic acid hydrochloride
Traditional Name(4Z)-7-[(1R,2R,3S,5S)-5-{[1,1'-biphenyl]-4-ylmethoxy}-3-hydroxy-2-(piperidin-1-yl)cyclopentyl]hept-4-enoic acid hydrochloride
SMILESCl.[H]\C(CCC(O)=O)=C(/[H])CC[C@@]1([H])[C@]([H])(C[C@]([H])(O)[C@]1([H])N1CCCCC1)OCC1=CC=C(C=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C30H39NO4.ClH/c32-27-21-28(35-22-23-15-17-25(18-16-23)24-11-5-3-6-12-24)26(13-7-1-2-8-14-29(33)34)30(27)31-19-9-4-10-20-31;/h1-3,5-6,11-12,15-18,26-28,30,32H,4,7-10,13-14,19-22H2,(H,33,34);1H/b2-1-;/t26-,27-,28-,30+;/m0./s1
InChI KeyZYOBZRTZRQKKNC-UGNABIHOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Benzylether
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Heterocyclic fatty acid
  • Piperidine
  • Unsaturated fatty acid
  • Fatty acid
  • Fatty acyl
  • Cyclopentanol
  • Cyclic alcohol
  • Amino acid or derivatives
  • 1,2-aminoalcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Dialkyl ether
  • Ether
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrochloride
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • 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 Solubility0.001 g/LALOGPS
logP5.46ALOGPS
logP2.54ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)4.01ChemAxon
pKa (Strongest Basic)10.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity140.79 m³·mol⁻¹ChemAxon
Polarizability55.97 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, Positivesplash10-03di-0000090000-2add2f2554ce28e86ee5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-2add2f2554ce28e86ee5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000090000-2add2f2554ce28e86ee5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-ef3e769c0070d6bf5bf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000090000-ef3e769c0070d6bf5bf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000090000-ef3e769c0070d6bf5bf4Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6918029
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available