Metabolite Glasdegib M7

Name
Glasdegib M7
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 525.542
Monoisotopic: 525.209772298
Chemical Formula
C25H29N6O7
InChI Key
XIJQSQFESIAAKM-BDLZJZFCSA-N
InChI
InChI=1S/C25H29N6O7/c26-12-13-5-7-14(8-6-13)28-24(36)29-15-9-10-27-18(11-15)25(30-16-3-1-2-4-17(16)31-25)38-23-21(34)19(32)20(33)22(35)37-23/h1-8,15,18-23,27,32-35H,9-11H2,(H,30,31)(H2,28,29,36)/t15-,18-,19?,20?,21?,22?,23?/m1/s1
IUPAC Name
1-(4-cyanophenyl)-3-[(2R,4R)-2-{2-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl]urea
SMILES
OC1OC(O[C]2(=NC3=CC=CC=C3N2)[C@H]2C[C@@H](CCN2)NC(=O)NC2=CC=C(C=C2)C#N)C(O)C(O)C1O
Reactions
    Spectra
    Not Available
    Chromatographic Properties
    Collision Cross Sections (CCS)
    AdductCCS Value (Å2)Source typeSource
    [M-H]-209.1575
    predicted
    		DeepCCS 1.0 (2019)
    [M+H]+211.51907
    predicted
    		DeepCCS 1.0 (2019)
    [M+Na]+217.31062
    predicted
    		DeepCCS 1.0 (2019)
    Not Available
    Predicted Properties
    PropertyValueSource
    Water Solubility0.355 mg/mLALOGPS
    logP0.42ALOGPS
    logS-3.2ALOGPS
    Physiological Charge0Chemaxon
    Hydrogen Acceptor Count0Chemaxon
    Hydrogen Donor Count0Chemaxon
    Polar Surface Area200.72 Å2Chemaxon
    Rotatable Bond Count5Chemaxon
    Refractivity136.68 m3·mol-1Chemaxon
    Polarizability53.3 Å3Chemaxon
    Number of Rings5Chemaxon
    Bioavailability0Chemaxon
    Rule of FiveNoChemaxon
    Ghose FilterNoChemaxon
    Veber's RuleNoChemaxon
    MDDR-like RuleNoChemaxon