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Pralnacasan

CAT: 0607-BA3383-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA3383-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
192755-52-5
Form
A solid
Molecular Formula
C26H29N5O7
Molecular Weight
523.54
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Pralnacasan

Pralnacasan is an orally bioavailable pro-drug of a potent, non-peptide inhibitor of interleukin-1beta converting enzyme (ICE).

CAS Number192755-52-5
PubChem CID153270
IUPAC Name(4S,7S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
Molecular FormulaC26H29N5O7
Molecular Weight523.5
XLogP0.9
Topological Polar Surface Area147
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity960
SMILES
CCO[C@H]1[C@H](CC(=O)O1)NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)C4=NC=CC5=CC=CC=C54
InChI
InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
InChIKey
CXAGHAZMQSCAKJ-WAHHBDPQSA-N
Chemical Structure
2D Structure
2D structure of Pralnacasan
CAS: 192755-52-5
CID: 153270
Formula: C26H29N5O7
MW: 523.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.5
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass523.20669828
Monoisotopic Mass523.20669828
Topological Polar Surface Area147 Ų
Heavy Atom Count38
Formal Charge0
Complexity960
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5769794Pralnacasan

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