PPL-100

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Synonyms
Status
Molecule Category Free-form
UNII JRI5GOF0K0

Structure

InChI Key QAHLFXYLXBBCPS-IZEXYCQBSA-N
Smiles COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChI
InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H44N4O6S
Molecular Weight 624.8
AlogP 4.12
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 151.06
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- 0.5 - - -
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 0.5 - 0.036 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus
- 0.5 - - -
Human immunodeficiency virus 1
5.3-38 0.5 - 0.036 -

Cross References

Resources Reference
CAS NUMBER 612547-11-2
ChEMBL CHEMBL168640
DrugBank DB05961
FDA SRS JRI5GOF0K0
PDB A00
PubChem 513956
SureChEMBL SCHEMBL757685
ZINC ZINC000003925398
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