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LAS190792

CAT: 0013-GTR19221007-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221007-01Size:5 mg
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Description
LAS190792 (AZD8999) is a dual-acting muscarinic antagonist and β2-adrenoceptor agonist with high receptor potency, particularly at M4 (pIC50 9.2) and β2 (pIC50 9.1) . This pharmacological profile supports its investigation as a bronchodilator in respiratory disease research, including in vitro binding assays and in vivo models of airway constriction.
CAS Number
1347232-69-2
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
COc1cc (NC (=O) OCCN (C) [C@H]2CC[C@@H] (CC2) OC (=O) C (O) (c2cccs2) c2cccs2) c (Cl) cc1CNC[C@H] (O) c1ccc (O) c2[nH]c (=O) ccc12
Molecular Formula
C39H43ClN4O9S2
Molecular Weight
811.36
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hfu99sbd7V

See also: Las-190792 (annotation moved to).

CAS Number1347232-69-2
PubChem CID54591014
IUPAC Name[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
Molecular FormulaC39H43ClN4O9S2
Molecular Weight811.4
XLogP4.6
Topological Polar Surface Area235
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Heavy Atom Count55
Formal Charge0
Complexity1310
SMILES
CN(CCOC(=O)NC1=C(C=C(C(=C1)OC)CNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)C4CCC(CC4)OC(=O)C(C5=CC=CS5)(C6=CC=CS6)O
InChI
InChI=1S/C39H43ClN4O9S2/c1-44(24-7-9-25(10-8-24)53-37(48)39(50,33-5-3-17-54-33)34-6-4-18-55-34)15-16-52-38(49)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)36-27(26)12-14-35(47)43-36/h3-6,11-14,17-20,24-25,31,41,45-46,50H,7-10,15-16,21-22H2,1-2H3,(H,42,49)(H,43,47)/t24?,25?,31-/m0/s1
InChIKey
SNXJYSXRLKUBSZ-DKVSQIIISA-N
Chemical Structure
2D Structure
2D structure of Hfu99sbd7V
CAS: 1347232-69-2
CID: 54591014
Formula: C39H43ClN4O9S2
MW: 811.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight811.4
XLogP34.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Exact Mass810.2159990
Monoisotopic Mass810.2159990
Topological Polar Surface Area235 Ų
Heavy Atom Count55
Formal Charge0
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-148527LAS190792

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