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CHF-6366

CAT: 0931-T70376-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T70376-01Size:100 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1615208-41-7
Target
Others, AChR, Calcium Channel, Adrenergic Receptor
Related Pathways
GPCR/G Protein, Metabolism, Neuroscience, Others, Membrane transporter/Ion channel
Bioactivity
CHF-6366 is a dual-action chemical compound acting as a potent M3 muscarinic antagonist and β2-adrenergic receptors agonist, with respective pK i values of 10.4 and 11.4. Additionally, it exhibits weak calcium channel inhibitory properties (IC 50 ~50 μM) and demonstrates the ability to inhibit bronchoconstriction in guinea pigs, making it a viable candidate for chronic obstructive pulmonary disease (COPD) research.
Smiles
[C@@H](CNCCCCOC(=O)C=1C=C(COC2=CC([C@@H](NC(O[C@@H]3C4CCN(C3)CC4)=O)C5=CC=CC=C5)=CC=C2)N(C)N1)(O)C6=C7C(=C(O)C=C6)NC(=O)C=C7
Molecular Formula
C42H48N6O8
Molecular Weight
764.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate
CAS Number1615208-41-7
PubChem CID90200922
IUPAC Name4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate
Molecular FormulaC42H48N6O8
Molecular Weight764.9
XLogP3.9
Topological Polar Surface Area177
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Heavy Atom Count56
Formal Charge0
Complexity1330
SMILES
CN1C(=CC(=N1)C(=O)OCCCCNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)COC4=CC=CC(=C4)[C@H](C5=CC=CC=C5)NC(=O)O[C@H]6CN7CCC6CC7
InChI
InChI=1S/C42H48N6O8/c1-47-30(23-34(46-47)41(52)54-21-6-5-18-43-24-36(50)32-12-14-35(49)40-33(32)13-15-38(51)44-40)26-55-31-11-7-10-29(22-31)39(28-8-3-2-4-9-28)45-42(53)56-37-25-48-19-16-27(37)17-20-48/h2-4,7-15,22-23,27,36-37,39,43,49-50H,5-6,16-21,24-26H2,1H3,(H,44,51)(H,45,53)/t36-,37-,39-/m0/s1
InChIKey
YWSIONULMMKTSJ-UZGNFBRWSA-N
Chemical Structure
2D Structure
2D structure of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate
CAS: 1615208-41-7
CID: 90200922
Formula: C42H48N6O8
MW: 764.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight764.9
XLogP33.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Exact Mass764.35336251
Monoisotopic Mass764.35336251
Topological Polar Surface Area177 Ų
Heavy Atom Count56
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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