Metabolite Mirabegron M8 metabolite

Name

Mirabegron M8 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 396.506
Monoisotopic: 396.161996722

Chemical Formula

C₂₁H₂₄N₄O₂S

InChI Key

PBAPPPCECJKMCM-IBGZPJMESA-N

InChI

InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1

IUPAC Name

2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide

SMILES

NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1

Reactions

Mirabegron

Mirabegron M8 metabolite
- Mirabegron M8 metabolite
  
  Mirabegron M9 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
LC-MS/MS Spectrum - LC-ESI-qTof , Positive	LC-MS/MS	splash10-0006-0309000000-1cc6f8012befa59c9ef3
MS/MS Spectrum - , positive	LC-MS/MS	splash10-004j-0429000000-a1fa6e47b60253c53578
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004r-0692000000-57dfebe88a9dc78bbe31
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0109000000-b32e8090ec2916942683
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0698000000-5fc95b2835038721de97
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gy2-2349000000-9e0e7630d669bee5daee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-2913000000-3d4ddddb14127b82f4e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fr-7948000000-494966dce64f850538d4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0019000000-45b500644370a8d6bacd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004r-0592000000-a2c3ec015f9966e2cdb0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0689000000-dddf79c55dde25de6e9f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-2349000000-60e73c8693ef26af1067
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-1913000000-787466d456bb101fb29d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-5759000000-5a9eb677112fad5ca56b
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.38074	predicted	DeepCCS 1.0 (2019)
[M-H]-	187.38074	predicted	DeepCCS 1.0 (2019)
[M-H]-	187.38074	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.73874	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.73874	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.73874	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.7845	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.7845	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.7845	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8041219
ChEBI: 65349
ChEMBL: CHEMBL2095212
ZINC: ZINC000001996784
PDBe Ligand: H6U

Predicted Properties

Property	Value	Source
Water Solubility	0.00412 mg/mL	ALOGPS
logP	2.2	ALOGPS
logP	2.89	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.84	Chemaxon
pKa (Strongest Basic)	9.62	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	100.27 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	113.23 m³·mol^-1	Chemaxon
Polarizability	44.2 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Mirabegron M8 metabolite

Structure for Mirabegron M8 metabolite

Collision Cross Sections (CCS)