Metabolite Glasdegib M3

Name
Glasdegib M3
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Q7K42LLA25
CAS number
Not Available
Weight
Average: 360.421
Monoisotopic: 360.169859288
Chemical Formula
C20H20N6O
InChI Key
YCKOMQLGYYEBHS-CRAIPNDOSA-N
InChI
InChI=1S/C20H20N6O/c21-12-13-5-7-14(8-6-13)23-20(27)24-15-9-10-22-18(11-15)19-25-16-3-1-2-4-17(16)26-19/h1-8,15,18,22H,9-11H2,(H,25,26)(H2,23,24,27)/t15-,18-/m1/s1
IUPAC Name
3-[(2R,4R)-2-(1H-1,3-benzodiazol-2-yl)piperidin-4-yl]-1-(4-cyanophenyl)urea
SMILES
O=C(N[C@@H]1CCN[C@H](C1)C1=NC2=CC=CC=C2N1)NC1=CC=C(C=C1)C#N
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0049000000-400ead251fc382c0e786
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2295000000-ae5d109389ec9822b584
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0159000000-a412fa28a08fd5ae5df8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9240000000-3a7b6d92bc0d323f6529
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dm-4935000000-bef8047dfd96ca732afb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-8903000000-c8cb1d6312d714114036
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.75087
predicted
DeepCCS 1.0 (2019)
[M+H]+177.11304
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.75035
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0538 mg/mLALOGPS
logP2.36ALOGPS
logP1.9Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.4Chemaxon
pKa (Strongest Basic)8.06Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area105.63 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity102.97 m3·mol-1Chemaxon
Polarizability39.17 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon