Metabolite Glasdegib M10

Name
Glasdegib M10
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 375.413
Monoisotopic: 375.157497456
Chemical Formula
C20H19N6O2
InChI Key
LBQHSPINSBJDAM-ZGRMHCKUSA-N
InChI
InChI=1S/C20H19N6O2/c21-11-12-5-7-13(8-6-12)22-20(28)23-14-9-17(24-18(27)10-14)19-25-15-3-1-2-4-16(15)26-19/h1-8,14,17-18,24H,9-10H2,(H,25,26)(H2,22,23,28)/q-1/t14-,17+,18?/m0/s1
IUPAC Name
(4S,6R)-6-(1H-1,3-benzodiazol-2-yl)-4-{[(4-cyanophenyl)carbamoyl]amino}piperidin-2-olate
SMILES
[O-]C1C[C@H](C[C@@H](N1)C1=NC2=CC=CC=C2N1)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]-180.2578
    predicted
    		DeepCCS 1.0 (2019)
    [M+H]+182.65337
    predicted
    		DeepCCS 1.0 (2019)
    [M+Na]+188.88445
    predicted
    		DeepCCS 1.0 (2019)
    Not Available
    Predicted Properties
    PropertyValueSource
    Water Solubility0.0967 mg/mLALOGPS
    logP1.58ALOGPS
    logP1.74Chemaxon
    logS-3.6ALOGPS
    pKa (Strongest Acidic)11.4Chemaxon
    pKa (Strongest Basic)7.09Chemaxon
    Physiological Charge1Chemaxon
    Hydrogen Acceptor Count5Chemaxon
    Hydrogen Donor Count4Chemaxon
    Polar Surface Area128.69 Å2Chemaxon
    Rotatable Bond Count3Chemaxon
    Refractivity114.13 m3·mol-1Chemaxon
    Polarizability39.53 Å3Chemaxon
    Number of Rings4Chemaxon
    Bioavailability1Chemaxon
    Rule of FiveYesChemaxon
    Ghose FilterYesChemaxon
    Veber's RuleNoChemaxon
    MDDR-like RuleNoChemaxon