L 756423

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Synonyms
Status
Molecule Category Free-form
UNII 862SGU1BRL

Structure

InChI Key AOMZDQMIOCTPQP-QHQMVRJISA-N
Smiles CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChI
InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H48N4O5
Molecular Weight 652.84
AlogP 4.22
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 118.28
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 48.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- 0.18 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1233940
FDA SRS 862SGU1BRL
PDB L75
ZINC ZINC000024447427
CONTENTS