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Upacicalcet

CAT: 0127-BUP03818-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03818-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1333218-50-0
Synonyms
PLS-240, SK-1403, AJT-240
Purity
=98%
Smiles
N(C(NC[C@@H](C(O)=O)N)=O)C1=CC(S(=O)(=O)O)=CC(Cl)=C1C

Chemical Information

Upacicalcet

Upacicalcet is a small molecule drug. The usage of the INN stem '-calcet/-calcet-' in the name indicates that Upacicalcet is a calcium-sensing receptor (CaSR) agonist. Upacicalcet is under investigation in clinical trial NCT05836220 (Parathyroid Hormone (PTH) Attenuation Trial in Hemodialysis-2). Upacicalcet has a monoisotopic molecular weight of 351.03 Da.

CAS Number1333218-50-0
PubChem CID53374467
IUPAC Name(2S)-2-amino-3-[(3-chloro-2-methyl-5-sulfophenyl)carbamoylamino]propanoic acid
Molecular FormulaC11H14ClN3O6S
Molecular Weight351.76
XLogP-2.9
Topological Polar Surface Area167
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity522
SMILES
CC1=C(C=C(C=C1Cl)S(=O)(=O)O)NC(=O)NC[C@@H](C(=O)O)N
InChI
InChI=1S/C11H14ClN3O6S/c1-5-7(12)2-6(22(19,20)21)3-9(5)15-11(18)14-4-8(13)10(16)17/h2-3,8H,4,13H2,1H3,(H,16,17)(H2,14,15,18)(H,19,20,21)/t8-/m0/s1
InChIKey
LHEYGVSDVBEYQF-QMMMGPOBSA-N
Chemical Structure
2D Structure
2D structure of Upacicalcet
CAS: 1333218-50-0
CID: 53374467
Formula: C11H14ClN3O6S
MW: 351.76
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight351.76
XLogP3-2.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass351.0291840
Monoisotopic Mass351.0291840
Topological Polar Surface Area167 Ų
Heavy Atom Count22
Formal Charge0
Complexity522
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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