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CS-003 HCl

CAT: 0013-GTR19210158-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210158-02Size:50 mg
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Description
CS-003 HCl is a triple neurokinin receptor antagonist (TNRA) that concurrently targets NK1, NK2, and NK3 receptors. This small molecule research compound is utilized in vitro and in vivo to investigate neurokinin-mediated pathways in areas such as pain, inflammation, and central nervous system disorders.
CAS Number
216776-73-7
Field of Research
Metabolism Research
Smiles
Cl.COc1cc (cc (OC) c1OC) C (=O) N1CCO[C@@] (CCN2CCC3 (CC2) c2ccccc2CS3=O) (C1) c1ccc (Cl) c (Cl) c1
Molecular Formula
C34H39Cl3N2O6S
Molecular Weight
710.1
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CS-003
CAS Number216776-73-7
PubChem CID9831640
IUPAC Name[(2R)-2-(3,4-dichlorophenyl)-2-[2-[(2S)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
Molecular FormulaC34H39Cl3N2O6S
Molecular Weight710.1
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count46
Formal Charge0
Complexity1030
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCO[C@](C2)(CCN3CCC4(CC3)C5=CC=CC=C5C[S@@]4=O)C6=CC(=C(C=C6)Cl)Cl.Cl
InChI
InChI=1S/C34H38Cl2N2O6S.ClH/c1-41-29-18-24(19-30(42-2)31(29)43-3)32(39)38-16-17-44-33(22-38,25-8-9-27(35)28(36)20-25)10-13-37-14-11-34(12-15-37)26-7-5-4-6-23(26)21-45(34)40;/h4-9,18-20H,10-17,21-22H2,1-3H3;1H/t33-,45-;/m0./s1
InChIKey
IHDDYKNRVLPVEV-FFKPOUSOSA-N
Chemical Structure
2D Structure
2D structure of CS-003
CAS: 216776-73-7
CID: 9831640
Formula: C34H39Cl3N2O6S
MW: 710.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight710.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass708.159441
Monoisotopic Mass708.159441
Topological Polar Surface Area96.8 Ų
Heavy Atom Count46
Formal Charge0
Complexity1030
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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