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ASP8302

CAT: 0931-T88183-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T88183-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1839583-42-4
Target
AChR
Related Pathways
Neuroscience
Bioactivity
ASP8302 is an allosteric potentiator of the muscarinic M3 receptor. It enhances urination efficiency and reduces residual urine volume in two rat models of voiding dysfunction. ASP8302 is useful for investigating diseases associated with bladder dysfunction.
Smiles
C(C1=C(N=C(NC(=O)C=2C=NC(=CN2)N3C[C@H](C)N(CCC(O)=O)CC3)S1)C4=CC(Cl)=CS4)N5[C@H](C)CCC5
Molecular Formula
C26H32ClN7O3S2
Molecular Weight
590.16
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 126741248
CAS Number1839583-42-4
PubChem CID126741248
IUPAC Name3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
Molecular FormulaC26H32ClN7O3S2
Molecular Weight590.2
XLogP1
Topological Polar Surface Area171
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity862
SMILES
C[C@@H]1CCCN1CC2=C(N=C(S2)NC(=O)C3=CN=C(C=N3)N4CCN([C@H](C4)C)CCC(=O)O)C5=CC(=CS5)Cl
InChI
InChI=1S/C26H32ClN7O3S2/c1-16-4-3-6-33(16)14-21-24(20-10-18(27)15-38-20)30-26(39-21)31-25(37)19-11-29-22(12-28-19)34-9-8-32(17(2)13-34)7-5-23(35)36/h10-12,15-17H,3-9,13-14H2,1-2H3,(H,35,36)(H,30,31,37)/t16-,17+/m1/s1
InChIKey
QEVOTPLHYBIHKJ-SJORKVTESA-N
Chemical Structure
2D Structure
2D structure of CID 126741248
CAS: 1839583-42-4
CID: 126741248
Formula: C26H32ClN7O3S2
MW: 590.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.2
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass589.1696579
Monoisotopic Mass589.1696579
Topological Polar Surface Area171 Ų
Heavy Atom Count39
Formal Charge0
Complexity862
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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