Metabolite Glasdegib M5

Name

Glasdegib M5

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 552.588
Monoisotopic: 552.233247394

Chemical Formula

C₂₇H₃₂N₆O₇

InChI Key

YIUVPXXYLWJOGQ-DGXOACPJSA-N

InChI

InChI=1S/C27H32N6O7/c1-33-9-8-16(30-27(38)29-15-4-2-14(12-28)3-5-15)10-21(33)24-31-19-7-6-17(11-20(19)32-24)39-26-23(36)18(13-34)22(35)25(37)40-26/h2-7,11,16,18,21-23,25-26,34-37H,8-10,13H2,1H3,(H,31,32)(H2,29,30,38)/t16-,18?,21-,22?,23?,25?,26?/m1/s1

IUPAC Name

1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-(5-{[3,5,6-trihydroxy-4-(hydroxymethyl)oxan-2-yl]oxy}-1H-1,3-benzodiazol-2-yl)piperidin-4-yl]urea

SMILES

CN1CC[C@H](C[C@@H]1C1=NC2=CC(OC3OC(O)C(O)C(CO)C3O)=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000f-0008690000-033d5b521b58c9663a42
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uyv-1923040000-ad2e61f653f9ab2169b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-0349000000-0c7ca7ff9ef0e1791f3f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-3932100000-bce155a06a4817155286
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gbc-3941150000-8b669ef0040d400c579f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zir-3820970000-4b135edc8440bea7eaf6

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	213.17323	predicted	DeepCCS 1.0 (2019)
[M+H]+	215.5688	predicted	DeepCCS 1.0 (2019)
[M+Na]+	221.70262	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.252 mg/mL	ALOGPS
logP	0.77	ALOGPS
logP	-0.032	Chemaxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.17	Chemaxon
pKa (Strongest Basic)	6.53	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	196.22 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	142.34 m³·mol^-1	Chemaxon
Polarizability	57.83 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Glasdegib M5

Structure for Glasdegib M5

Collision Cross Sections (CCS)