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ML-109

CAT: 0931-T12073-07Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T12073-07Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1186649-91-1
Target
TSH Receptor
Related Pathways
GPCR/G Protein
Purity
0.9863
Bioactivity
ML-109 is a potent agonist of thyroid stimulating hormone receptor (TSHR) (EC50 of 40 nM)
Smiles
COc1ccc(cc1COc1ccc(NC(C)=O)cc1)C1Nc2cccc(O)c2C(=O)N1Cc1ccccc1
Molecular Formula
C31H29N3O5
Molecular Weight
523.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[4-[[5-[5-hydroxy-4-oxo-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide

N-[4-[[5-[5-hydroxy-4-oxo-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide is a member of quinazolines.

CAS Number1186649-91-1
PubChem CID25246343
IUPAC NameN-[4-[[5-(3-benzyl-5-hydroxy-4-oxo-1,2-dihydroquinazolin-2-yl)-2-methoxyphenyl]methoxy]phenyl]acetamide
Molecular FormulaC31H29N3O5
Molecular Weight523.6
XLogP5.1
Topological Polar Surface Area100
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity812
SMILES
CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=C(C(=CC=C4)O)C(=O)N3CC5=CC=CC=C5)OC
InChI
InChI=1S/C31H29N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)
InChIKey
JRVXFGNCHKHBPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[4-[[5-[5-hydroxy-4-oxo-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide
CAS: 1186649-91-1
CID: 25246343
Formula: C31H29N3O5
MW: 523.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.6
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass523.21072103
Monoisotopic Mass523.21072103
Topological Polar Surface Area100 Ų
Heavy Atom Count39
Formal Charge0
Complexity812
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BA5827-5.1ML-109
A18922-10ML-109 10mg
A18922-5ML-109 5mg
A18922-1ML-109 1mg
A18922-25ML-109 25mg
A18922-2ML-109 2mg
A18922-100ML-109 100mg
A18922-50ML-109 50mg
BNUM0355-50CD20 (109-3C2), 1mg/mL
A18922-10mM-DML-109 10mM * 1mL in DMSO

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