[(S)-1-((S)-1-{(1S,2R,3R,4S)-1-BENZYL-4-[(S)-2-((S)-2-BENZYLOXYCARBONYLAMINO-PROPIONYLAMINO)-3-METHYL-BUTYRYLAMINO]-2,3-DIHYDROXY-5-PHENYL-PENTYLCARBAMOYL}-2-METHYL-PROPYLCARBAMOYL)-ETHYL]-CARBAMIC ACID BENZYL ESTER

/static/temp/default.svg Search structure
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 BJJPNOGMLLUCER-KUTQPOQPSA-N
Smiles CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4ccccc4)C(C)C
InChI
InChI=1S/C50H64N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-44,57-58H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H64N6O10
Molecular Weight 909.08
AlogP 5.73
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 25.0
Polar Surface Area 233.51
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 66.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 1.5 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 1.5 -

Cross References

Resources Reference
ChEMBL CHEMBL449611
CONTENTS