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Iptacopan

CAT: 0127-BUP12871-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12871-01Size:5 mg
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CAS Number
1644670-37-0
Synonyms
LNP023
Purity
=98%
Smiles
CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](C1)c1ccc(cc1)C(O)=O

Chemical Information

Iptacopan

Iptacopan is a member of the class of indoles that is 1H-indole substituted by [(2S,4S)-2-(4-carboxyphenyl)-4-ethoxypiperidin-1-yl]methyl, methoxy, and methyl groups at positions 4, 5, and 6, respectively. It is a potent inhibitor of complement factor B (IC50 = 10nM) with potential immunomodulatory activity. It has a role as a complement factor B inhibitor and an immunomodulator. It is a member of benzoic acids, a member of indoles, a monocarboxylic acid, an ether, a member of piperidines, a diether and a tertiary amino compound. It is a conjugate base of an iptacopan(1+).

CAS Number1644670-37-0
PubChem CID90467622
IUPAC Name4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
Molecular FormulaC25H30N2O4
Molecular Weight422.5
XLogP1.8
Topological Polar Surface Area74.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count31
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
InChI
InChI=1S/C25H30N2O4/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)/t19-,22-/m0/s1
InChIKey
RENRQMCACQEWFC-UGKGYDQZSA-N
Chemical Structure
2D Structure
2D structure of Iptacopan
CAS: 1644670-37-0
CID: 90467622
Formula: C25H30N2O4
MW: 422.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.5
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass422.22055744
Monoisotopic Mass422.22055744
Topological Polar Surface Area74.8 Ų
Heavy Atom Count31
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 Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
C8699-10Iptacopan
CS-O-53704Iptacopan D3
T9189-01Iptacopan hydrochloride
HY-127105A-01Iptacopan (hydrochloride)
CS-O-56840N-nitroso Iptacopan
T69628-01Iptacopan hydrochloride hydrate
C01083-01Iptacopan (LNP023) Hydrochloride

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