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LASSBio-873

CAT: 0931-T86801-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T86801-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
873694-54-3
Target
AChR
Related Pathways
Neuroscience
Bioactivity
LASSBio-873, an orally active muscarinic cholinergic receptor (mAChR) agonist, is capable of crossing the blood-brain barrier. It exhibits potent analgesic effects on acute and inflammatory pain, which can be inhibited by the intrathecal injection of the M2 receptor antagonist methoctramine [1].
Smiles
O=C1C=2C3=C(N(N=C3C)C4=CC=CC=C4)N=CC2C(=O)N1C5=CC=C(N(=O)=O)C=C5
Molecular Formula
C21H13N5O4
Molecular Weight
399.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

LASSBio-873
CAS Number873694-54-3
PubChem CID11538564
IUPAC Name3-methyl-11-(4-nitrophenyl)-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
Molecular FormulaC21H13N5O4
Molecular Weight399.4
XLogP3.3
Topological Polar Surface Area114
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity713
SMILES
CC1=NN(C2=NC=C3C(=C12)C(=O)N(C3=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5
InChI
InChI=1S/C21H13N5O4/c1-12-17-18-16(11-22-19(17)25(23-12)14-5-3-2-4-6-14)20(27)24(21(18)28)13-7-9-15(10-8-13)26(29)30/h2-11H,1H3
InChIKey
STCOXCNGCBGUIY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LASSBio-873
CAS: 873694-54-3
CID: 11538564
Formula: C21H13N5O4
MW: 399.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.4
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass399.09675391
Monoisotopic Mass399.09675391
Topological Polar Surface Area114 Ų
Heavy Atom Count30
Formal Charge0
Complexity713
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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