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CM398

CAT: 0013-GTR19186676-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186676-01Size:5 mg
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Description
CM398 is a highly selective sigma-2 receptor ligand (K i =0.43 nM) with 1000-fold selectivity over sigma-1 and additional affinity for dopamine and serotonin transporters. It has demonstrated anti-inflammatory analgesic efficacy in a formalin-induced mouse pain model, supporting research in neuropharmacology and pain mechanisms.
CAS Number
1121931-70-1
Field of Research
Pharmacology & Drug Discovery
Smiles
COc1cc2CCN (CCCCn3c4ccccc4n (C) c3=O) Cc2cc1OC
Molecular Formula
C23H29N3O3
Molecular Weight
395.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 59630014
CAS Number1121931-70-1
PubChem CID59630014
IUPAC Name1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methylbenzimidazol-2-one
Molecular FormulaC23H29N3O3
Molecular Weight395.5
XLogP3.2
Topological Polar Surface Area45.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity559
SMILES
CN1C2=CC=CC=C2N(C1=O)CCCCN3CCC4=CC(=C(C=C4C3)OC)OC
InChI
InChI=1S/C23H29N3O3/c1-24-19-8-4-5-9-20(19)26(23(24)27)12-7-6-11-25-13-10-17-14-21(28-2)22(29-3)15-18(17)16-25/h4-5,8-9,14-15H,6-7,10-13,16H2,1-3H3
InChIKey
FKMMUKDTVNOKQD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 59630014
CAS: 1121931-70-1
CID: 59630014
Formula: C23H29N3O3
MW: 395.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.5
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass395.22089180
Monoisotopic Mass395.22089180
Topological Polar Surface Area45.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity559
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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CatalogName
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CatalogName
C8414-5CM398

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