I-432   

GtoPdb Ligand ID: 10733

Synonyms: I432
Compound class: Synthetic organic
Comment: I-432 is an inhibitor of the serine protease TMPRSS2 [2]. TMPRSS2, present in human airway cells, is involved in processes that support infection by a number of viruses [1], thus inhibitors of this protease are being investigated for anti-viral potential.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 150.75
Molecular weight 603.18
XLogP 3.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCC1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1cccc(c1)C1=CCC(C=C1Cl)Cl)Cc1cccc(c1)C(=N)N
Isomeric SMILES NCCC1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1cccc(c1)C1=CCC(C=C1Cl)Cl)Cc1cccc(c1)C(=N)N
InChI InChI=1S/C29H35Cl2N5O3S/c30-23-7-8-25(26(31)18-23)21-4-2-6-24(17-21)40(38,39)35-27(16-20-3-1-5-22(15-20)28(33)34)29(37)36-13-10-19(9-12-32)11-14-36/h1-6,8,15,17-19,23,27,35H,7,9-14,16,32H2,(H3,33,34)/t23?,27-/m1/s1
InChI Key LMPUOHRYPACLDR-IQHZPMLTSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[(2R)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[3-(4,6-dichlorocyclohexa-1,5-dien-1-yl)benzenesulfonamido]-3-oxopropyl]benzene-1-carboximidamide
Synonyms
I432
Database Links
GtoPdb PubChem SID 405067326
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