Metabolite Glasdegib M6

Name

Glasdegib M6

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 554.56
Monoisotopic: 554.21251195

Chemical Formula

C₂₆H₃₀N₆O₈

InChI Key

HGSWWURPHCQIHG-AZKCCNNPSA-N

InChI

InChI=1S/C26H30N6O8/c1-32-18(10-15(11-19(32)33)29-25(38)28-14-8-6-13(12-27)7-9-14)26(30-16-4-2-3-5-17(16)31-26)40-24-22(36)20(34)21(35)23(37)39-24/h2-9,15,18,20-24,30-31,34-37H,10-11H2,1H3,(H2,28,29,38)/t15-,18+,20?,21?,22?,23?,24?/m0/s1

IUPAC Name

1-(4-cyanophenyl)-3-[(4S,6R)-1-methyl-2-oxo-6-{2-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2,3-dihydro-1H-1,3-benzodiazol-2-yl}piperidin-4-yl]urea

SMILES

CN1[C@H](C[C@@H](CC1=O)NC(=O)NC1=CC=C(C=C1)C#N)C1(NC2=CC=CC=C2N1)OC1OC(O)C(O)C(O)C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kk-0700390000-0595c63726218129667b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-2515920000-55a316e3dfb9afcd43f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0629120000-039408c7e3c43835ac71
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9633310000-d0a3ddb3fd0db609a266
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056s-0293130000-f6b95ceb1925a64c76af
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1911120000-c18801fd52d292e9a00a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.98851	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.92064	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.83318	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.02 mg/mL	ALOGPS
logP	0.51	ALOGPS
logP	-0.66	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.9	Chemaxon
pKa (Strongest Basic)	-1.2	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	8	Chemaxon
Polar Surface Area	208.67 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	141.93 m³·mol^-1	Chemaxon
Polarizability	55.31 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	No	Chemaxon

Metabolite Glasdegib M6

Structure for Glasdegib M6

Collision Cross Sections (CCS)