Metabolite Zafirlukast metabolite M8

Name
Zafirlukast metabolite M8
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 561.649
Monoisotopic: 561.193356429
Chemical Formula
C30H31N3O6S
InChI Key
FJVVJMGKCIJNGX-UHFFFAOYSA-N
InChI
InChI=1S/C30H31N3O6S/c1-19-7-3-6-10-28(19)40(36,37)33-29(34)21-12-11-20(27(16-21)38-2)15-22-18-31-26-14-13-23(17-25(22)26)32-30(35)39-24-8-4-5-9-24/h3,6-7,10-14,16-18,24,31H,4-5,8-9,15H2,1-2H3,(H,32,35)(H,33,34)
IUPAC Name
cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1H-indol-5-yl]carbamate
SMILES
COC1=C(CC2=CNC3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-1900510000-347c1d35f05967db9844
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00bc-1029200000-7b1352c4abe801c5fccd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-3900040000-940fc0c40aa1b65b9ce2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9500340000-5b1fa67a6f814d3e8da1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0296-9014120000-784af5b212e3f2bedaa2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06rf-9500340000-87be1fcee727d059e0c8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-221.39394
predicted
DeepCCS 1.0 (2019)
[M+H]+223.78712
predicted
DeepCCS 1.0 (2019)
[M+Na]+229.69974
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0249902
ChemSpider
23171613
BindingDB
50071640
ChEMBL
CHEMBL1048
ZINC
ZINC000026490897
Predicted Properties
PropertyValueSource
Water Solubility0.000197 mg/mLALOGPS
logP4.39ALOGPS
logP6.18Chemaxon
logS-6.4ALOGPS
pKa (Strongest Acidic)4.29Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area126.59 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity153.68 m3·mol-1Chemaxon
Polarizability59.88 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon