Metabolite Mirabegron M15 metabolite

Name

Mirabegron M15 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

YM-9636324

UNII

RJ1WP0LG74

CAS number

1365244-69-4

Weight

Average: 588.63
Monoisotopic: 588.1889998

Chemical Formula

C₂₇H₃₂N₄O₉S

InChI Key

PPZPAYKGJINYBZ-FBZAMZGSSA-N

InChI

InChI=1S/C27H32N4O9S/c28-27-30-18(14-41-27)12-20(33)29-17-8-6-15(7-9-17)10-11-31(13-19(32)16-4-2-1-3-5-16)40-26-23(36)21(34)22(35)24(39-26)25(37)38/h1-9,14,19,21-24,26,32,34-36H,10-13H2,(H2,28,30)(H,29,33)(H,37,38)/t19-,21-,22-,23+,24-,26-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)[(2R)-2-hydroxy-2-phenylethyl]amino]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

NC1=NC(CC(=O)NC2=CC=C(CCN(C[C@H](O)C3=CC=CC=C3)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=CS1

Reactions

Mirabegron

Mirabegron M15 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p2-0218590000-a2499014cc49b124db19
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016s-0203920000-0ad45bd1a7f08c6ef7a6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0908170000-e50f8333be6015027763
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0303-3409870000-18b898ea9f74260fdee0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0915230000-ed074d67bff965f20c4c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fy9-0695530000-0be058cf6f3e6b71e5bb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	226.29308	predicted	DeepCCS 1.0 (2019)
[M+H]+	228.11797	predicted	DeepCCS 1.0 (2019)
[M+Na]+	233.72379	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52084105
ChEMBL: CHEMBL3542320
ZINC: ZINC000299853769

Predicted Properties

Property	Value	Source
Water Solubility	0.054 mg/mL	ALOGPS
logP	1.36	ALOGPS
logP	-0.42	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.37	Chemaxon
pKa (Strongest Basic)	4.55	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	207.93 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	147.01 m³·mol^-1	Chemaxon
Polarizability	58.83 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Mirabegron M15 metabolite

Structure for Mirabegron M15 metabolite

Collision Cross Sections (CCS)