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Neladenoson dalanate HCl

CAT: 0931-T24526-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24526-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1239235-25-6
Target
Adenosine Receptor, Others
Related Pathways
GPCR/G Protein, Others, Neuroscience
Bioactivity
Neladenoson dalanate HCl is a potent, selective, orally active partial agonist of adenosine A1 receptor (EC50: 0.1 nM) .
Smiles
C(#N)C=1C(=C(C#N)C(SCC=2N=C(SC2)C3=CC=C(Cl)C=C3)=NC1N4CCCC4)C5=CC=C(OCCOC([C@@H](NC([C@H](C)N)=O)C)=O)C=C5.Cl
Molecular Formula
C35H35Cl2N7O4S2
Molecular Weight
752.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Neladenoson dalanate hydrochloride
CAS Number1239235-25-6
PubChem CID56848984
IUPAC Name2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;hydrochloride
Molecular FormulaC35H35Cl2N7O4S2
Molecular Weight752.7
Topological Polar Surface Area221
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count50
Formal Charge0
Complexity1190
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)OCCOC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)Cl)N5CCCC5)C#N)N.Cl
InChI
InChI=1S/C35H34ClN7O4S2.ClH/c1-21(39)32(44)40-22(2)35(45)47-16-15-46-27-11-7-23(8-12-27)30-28(17-37)31(43-13-3-4-14-43)42-34(29(30)18-38)49-20-26-19-48-33(41-26)24-5-9-25(36)10-6-24;/h5-12,19,21-22H,3-4,13-16,20,39H2,1-2H3,(H,40,44);1H/t21-,22-;/m0./s1
InChIKey
CZZKREIGVLUWPU-VROPFNGYSA-N
Chemical Structure
2D Structure
2D structure of Neladenoson dalanate hydrochloride
CAS: 1239235-25-6
CID: 56848984
Formula: C35H35Cl2N7O4S2
MW: 752.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight752.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass751.1569004
Monoisotopic Mass751.1569004
Topological Polar Surface Area221 Ų
Heavy Atom Count50
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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