TERT-BUTYL(4R,7R,9S,10S,14R,17S)-9-HYDROXY-10-ISOBUTYL-4-ISOPROPYL-7,18-DIMETHYL-14-(METHYLSULFONYLMETHYL)-3,6,13,16-TETRAOXO-1-PHENYL-2,5,11,15-TETRAAZANONADECAN-17-YLCARBAMATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key IBFYLVRYLLTZQL-KXORHRCJSA-N
Smiles CC(C)C[C@H](NCC(=O)[C@H](CS(=O)(=O)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)NCc1ccccc1
InChI
InChI=1S/C37H63N5O9S/c1-22(2)17-27(29(43)18-25(7)33(45)41-31(23(3)4)34(46)39-19-26-15-13-12-14-16-26)38-20-30(44)28(21-52(11,49)50)40-35(47)32(24(5)6)42-36(48)51-37(8,9)10/h12-16,22-25,27-29,31-32,38,43H,17-21H2,1-11H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)/t25-,27+,28+,29+,31-,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H63N5O9S
Molecular Weight 753.99
AlogP 3.28
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 23.0
Polar Surface Area 217.47
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 52.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - 9397.23 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 9397.23 -

Cross References

Resources Reference
ChEMBL CHEMBL2299407
PubChem 76324291
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