ICeD-2   Click here for help

GtoPdb Ligand ID: 12238

Synonyms: Inducer of cell death-2
Compound class: Synthetic organic
Comment: ICeD-2 has been identified as a dipeptidyl peptidase 9 (DPP9) inhibitor [2]. DPP9 inhibition activates the CARD8 inflammasome which triggers pyroptosis [1]. The DPP9/CARD8 pathway is under investigation as a mechanism to target residual/latent HIV-1 in patients following antiretroviral therapy [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 49.57
Molecular weight 327.46
XLogP 2.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N[C@H](C(=O)N1Cc2c(C1)cccc2)C1CCC(CC1)N1CCCC1
Isomeric SMILES C1CCN(C1)C1CCC(CC1)[C@@H](C(=O)N1Cc2ccccc2C1)N
InChI InChI=1S/C20H29N3O/c21-19(15-7-9-18(10-8-15)22-11-3-4-12-22)20(24)23-13-16-5-1-2-6-17(16)14-23/h1-2,5-6,15,18-19H,3-4,7-14,21H2/t15?,18?,19-/m0/s1
InChI Key SYXDQNGJEXFDND-PPSBMQLTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-2-(4-pyrrolidin-1-ylcyclohexyl)ethanone
Synonyms Click here for help
Inducer of cell death-2
Database Links Click here for help
GtoPdb PubChem SID 473153826
PubChem CID 164946726
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