Metabolite Glasdegib M8

Name
Glasdegib M8
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 539.569
Monoisotopic: 539.225422362
Chemical Formula
C26H31N6O7
InChI Key
VNIPDFASHJHZGR-VERIBQERSA-N
InChI
InChI=1S/C26H31N6O7/c1-32-11-10-16(29-25(37)28-15-8-6-14(13-27)7-9-15)12-19(32)26(30-17-4-2-3-5-18(17)31-26)39-24-22(35)20(33)21(34)23(36)38-24/h2-9,16,19-24,33-36H,10-12H2,1H3,(H,30,31)(H2,28,29,37)/t16-,19-,20?,21?,22?,23?,24?/m1/s1
IUPAC Name
1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-{2-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl]urea
SMILES
CN1CC[C@H](C[C@@H]1[C]1(=NC2=CC=CC=C2N1)OC1OC(O)C(O)C(O)C1O)NC(=O)NC1=CC=C(C=C1)C#N
Reactions
    Spectra
    Not Available
    Chromatographic Properties
    Collision Cross Sections (CCS)
    AdductCCS Value (Å2)Source typeSource
    [M-H]-205.88835
    predicted
    		DeepCCS 1.0 (2019)
    [M+H]+208.10573
    predicted
    		DeepCCS 1.0 (2019)
    [M+Na]+213.90538
    predicted
    		DeepCCS 1.0 (2019)
    Not Available
    Predicted Properties
    PropertyValueSource
    Water Solubility0.333 mg/mLALOGPS
    logP0.96ALOGPS
    logS-3.2ALOGPS
    Physiological Charge0Chemaxon
    Hydrogen Acceptor Count0Chemaxon
    Hydrogen Donor Count0Chemaxon
    Polar Surface Area191.93 Å2Chemaxon
    Rotatable Bond Count5Chemaxon
    Refractivity141.97 m3·mol-1Chemaxon
    Polarizability55.32 Å3Chemaxon
    Number of Rings5Chemaxon
    Bioavailability0Chemaxon
    Rule of FiveNoChemaxon
    Ghose FilterNoChemaxon
    Veber's RuleNoChemaxon
    MDDR-like RuleNoChemaxon