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Iptacopan (hydrochloride hydrate)

CAT: 0804-HY-200854Size: 1 EachDry Ice: NoHazardous: No
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Description
Iptacopan (LNP023) hydrochloride hydrate is an effective and orally-active highly selective factor B inhibitor with an IC50 value of 10 nM and KD of 7.9 nM. Iptacopan hydrochloride hydrate exerts a proximal effect in the complement cascade reaction, preventing the destruction (hemolysis) of red blood cells in PNH and the damage of renal cells in IgAN and C3G. Iptacopan hydrochloride hydrate can be used for the study of complement-mediated diseases, particularly paroxysmal nocturnal hemoglobinuria (PNH), primary immunoglobulin A nephropathy (IgAN), and complement 3 glomerulopathy (C3G) [1][2][3].
CAS Number
2447007-60-3
Product Name Alternative
LNP023 (hydrochloride hydrate)
UNSPSC
12352005
Target
Complement System
Related Pathways
Immunology/Inflammation
Field of Research
Metabolic Disease; Inflammation/Immunology
Smiles
CC(C=C1OC)=C(NC=C2)C2=C1CN3[C@H](C4=CC=C(C=C4)C(O)=O)C[C@H](CC3)OCC.Cl.O
Molecular Formula
C25H33ClN2O5
Molecular Weight
476.99
References & Citations
[1]Dimitrios C Mastellos, et al. Expanding Complement Therapeutics for the Treatment of Paroxysmal Nocturnal Hemoglobinuria. Semin Hematol. 2018 Jul;55 (3) :167-175.|[2]Anna Schubart, et al. Small-molecule Factor B Inhibitor for the Treatment of Complement-Mediated Diseases. Proc Natl Acad Sci U S A. 2019 Apr 16;116 (16) :7926-7931.|[3]Nello Mainolfi, et al. Discovery of 4- ((2 S,4 S) -4-Ethoxy-1- ((5-methoxy-7-methyl-1 H-indol-4-yl) methyl) piperidin-2-yl) benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J Med Chem. 2020 Jun 11;63 (11) :5697-5722.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Iptacopan Hydrochloride

Iptacopan hydrochloride monohydrate is the monohydrate form of iptacopan hydrochloride. It is a complement factor B inhibitor approved for the treatment of adults with paroxysmal nocturnal hemoglobinuria. It has a role as a complement factor B inhibitor and an immunomodulator. It contains an iptacopan hydrochloride.

CAS Number2447007-60-3
PubChem CID156613702
IUPAC Name4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;hydrate;hydrochloride
Molecular FormulaC25H33ClN2O5
Molecular Weight477.0
Topological Polar Surface Area75.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity594
SMILES
CCO[C@H]1CCN([C@@H](C1)C2=CC=C(C=C2)C(=O)O)CC3=C(C=C(C4=C3C=CN4)C)OC.O.Cl
InChI
InChI=1S/C25H30N2O4.ClH.H2O/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3;;/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29);1H;1H2/t19-,22-;;/m0../s1
InChIKey
JUWBBUFSAGEROP-VVJLZRNGSA-N
Chemical Structure
2D Structure
2D structure of Iptacopan Hydrochloride
CAS: 2447007-60-3
CID: 156613702
Formula: C25H33ClN2O5
MW: 477.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass476.2077999
Monoisotopic Mass476.2077999
Topological Polar Surface Area75.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity594
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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