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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-11-21 17:37:27 UTC
Update Date2022-03-07 03:18:13 UTC
HMDB IDHMDB0240225
Secondary Accession NumbersNone
Metabolite Identification
Common NameOxatomide
DescriptionOxatomide, also known as celtect, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. In humans, oxatomide is involved in the oxatomide h1-antihistamine action pathway. Oxatomide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Oxatomide.
Structure
Data?1563892732
Synonyms
ValueSource
CeltectKegg
CobionaHMDB
DastenHMDB
KW 4354HMDB
NSC 309710HMDB
R 35443HMDB
TinsetHMDB, MeSH
OxatomideHMDB, MeSH
OxatimideMeSH, HMDB
Chemical FormulaC27H30N4O
Average Molecular Weight426.564
Monoisotopic Molecular Weight426.241961602
IUPAC Name1-{3-[4-(diphenylmethyl)piperazin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
Traditional Nameoxatomide
CAS Registry Number60607-34-3
SMILES
O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
InChI KeyBAINIUMDFURPJM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Benzimidazole
  • N-alkylpiperazine
  • Aralkylamine
  • 1,4-diazinane
  • N-substituted imidazole
  • Piperazine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Urea
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Process

Naturally occurring process

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.71ALOGPS
logP4.62ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)12.92ChemAxon
pKa (Strongest Basic)8.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.82 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity130.94 m³·mol⁻¹ChemAxon
Polarizability48.56 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M-H]-204.51831661259
AllCCS[M+H]+207.96931661259
DeepCCS[M+H]+196.74230932474
DeepCCS[M-H]-194.38430932474
DeepCCS[M-2H]-228.46530932474
DeepCCS[M+Na]+203.57630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OxatomideO=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C14701.7Standard polar33892256
OxatomideO=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C13408.9Standard non polar33892256
OxatomideO=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C13927.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Oxatomide,1TMS,isomer #1C[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C213597.5Semi standard non polar33892256
Oxatomide,1TMS,isomer #1C[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C212084.6Standard non polar33892256
Oxatomide,1TMS,isomer #1C[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C214667.6Standard polar33892256
Oxatomide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C213728.8Semi standard non polar33892256
Oxatomide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C212219.5Standard non polar33892256
Oxatomide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C214679.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Oxatomide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 10V, Positive-QTOFsplash10-004i-0220900000-cc17eb9e27e7572937462016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 20V, Positive-QTOFsplash10-0170-0940300000-4a2a5de4a32bcd86e86a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 40V, Positive-QTOFsplash10-014r-3930000000-458ccd12f5ae59be98d22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 10V, Negative-QTOFsplash10-004i-0100900000-f3d9f74bd5c1017660862016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 20V, Negative-QTOFsplash10-0059-0921700000-eb30950f94d7d91587862016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 40V, Negative-QTOFsplash10-00lr-1900000000-b20088329067e560532c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 10V, Positive-QTOFsplash10-004i-0100900000-25533c31e2f79b3c75702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 20V, Positive-QTOFsplash10-014i-0903300000-66446daa8309ebb63e642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 40V, Positive-QTOFsplash10-014i-1913000000-62a67d8f078cf52ff7342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 10V, Negative-QTOFsplash10-004i-0000900000-c604a958ce1feeb0a7162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 20V, Negative-QTOFsplash10-004j-0307900000-9fca76ec2d117b8b06732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxatomide 40V, Negative-QTOFsplash10-05o3-2913000000-edbf519859a2410eadf02021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB12877
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4454
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOxatomide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ohmori K, Ishii H, Nito M, Shuto K, Nakamizo N: [Pharmacological studies on oxatomide (KW-4354). (7) Antagonistic effects on chemical mediators]. Nihon Yakurigaku Zasshi. 1983 May;81(5):399-409. [PubMed:6138301 ]