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Navafenterol saccharinate

CAT: 0931-T30265Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T30265Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1648550-37-1
Target
AChR, Others, Adrenergic Receptor
Related Pathways
Others, GPCR/G Protein, Neuroscience
Bioactivity
AZD-8871 saccharinate is a dual-acting bronchodilator which may be useful in the treatment of Chronic Obstructive Pulmonary Disease (COPD) .
Smiles
O=S1(=O)C=2C(C(=O)N1)=CC=CC2.C(C(O[C@H]1CC[C@H](N(CCCN2C=3C(N=N2)=CC(CNC[C@H](O)C4=C5C(=C(O)C=C4)NC(=O)C=C5)=CC3)C)CC1)=O)(O)(C6=CC=CS6)C7=CC=CS7
Molecular Formula
C45H47N7O9S3
Molecular Weight
926.09
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Navafenterol saccharinate
CAS Number1648550-37-1
PubChem CID90467467
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-one;[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
Molecular FormulaC45H47N7O9S3
Molecular Weight926.1
Topological Polar Surface Area290
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Heavy Atom Count64
Formal Charge0
Complexity1530
SMILES
CN(CCCN1C2=C(C=C(C=C2)CNC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)N=N1)C5CCC(CC5)OC(=O)C(C6=CC=CS6)(C7=CC=CS7)O.C1=CC=C2C(=C1)C(=O)NS2(=O)=O
InChI
InChI=1S/C38H42N6O6S2.C7H5NO3S/c1-43(25-8-10-26(11-9-25)50-37(48)38(49,33-5-2-19-51-33)34-6-3-20-52-34)17-4-18-44-30-14-7-24(21-29(30)41-42-44)22-39-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)40-36;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h2-3,5-7,12-16,19-21,25-26,32,39,45-46,49H,4,8-11,17-18,22-23H2,1H3,(H,40,47);1-4H,(H,8,9)/t25?,26?,32-;/m0./s1
InChIKey
WXFYZNXSBYPTSS-CMMZEBJZSA-N
Chemical Structure
2D Structure
2D structure of Navafenterol saccharinate
CAS: 1648550-37-1
CID: 90467467
Formula: C45H47N7O9S3
MW: 926.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight926.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Exact Mass925.25973962
Monoisotopic Mass925.25973962
Topological Polar Surface Area290 Ų
Heavy Atom Count64
Formal Charge0
Complexity1530
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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