YM-9636324
PubChem CID
91810676
Structure
Molecular Formula
Synonyms
- Mirabegron (m15)
- UNII-RJ1WP0LG74
- RJ1WP0LG74
- YM-9636324
- 1365244-69-4
Molecular Weight
588.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2015-07-11
- Modify:2025-01-11
Chemical Structure Depiction
(2S,3S,4S,5R,6S)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
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
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
PPZPAYKGJINYBZ-FBZAMZGSSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC=C(C=C1)[C@H](CN(CCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C27H32N4O9S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
1365244-69-4
- Mirabegron (m15)
- UNII-RJ1WP0LG74
- RJ1WP0LG74
- YM-9636324
- 1365244-69-4
- (2S,3S,4S,5R,6S)-6-(((4-(2-(2-Aminothiazol-4-yl)acetamido)phenethyl)((R)-2-hydroxy-2-phenylethyl)amino)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
- Mirabegron metabolite M15
- CHEMBL3542320
- Mirabegron hydroxylamine-O-glucuronide
- Q27288143
- 1-O-[[2-[4-[[2-(2-Amino-4-thiazolyl)acetyl]amino]phenyl]ethyl][(2R)-2-hydroxy-2-phenylethyl]amino]-ss-D-glucopyranuronic acid; YM 9636324
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
588.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
588.18899978 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
588.18899978 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
236 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
846
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
6
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Pharmaceuticals -> Metabolite of Mirabegron
S113 | SWISSPHARMA24 | 2024 Swiss Pharmaceutical List with Metabolites | DOI:10.5281/zenodo.10501043
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- Japan Chemical Substance Dictionary (Nikkaji)
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/Mirabegron metabolite M15NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Wikidataym-9636324https://www.wikidata.org/wiki/Q27288143
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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