(S)-4-((S)-2-{(2R,4S,5S)-5-[(S)-2-((S)-2-AMINO-3-METHYL-BUTYRYLAMINO)-3-CARBAMOYL-PROPIONYLAMINO]-4-HYDROXY-2,7-DIMETHYL-OCTANOYLAMINO}-PROPIONYLAMINO)-4-((S)-1-CARBOXY-2-PHENYL-ETHYLCARBAMOYL)-BUTYRIC ACID

/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 QLXGCRQIMMFYJL-RJVRHGFWSA-N
Smiles CC(C)C[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI
InChI=1S/C36H57N7O11/c1-18(2)14-24(41-34(51)25(17-28(37)45)42-35(52)30(38)19(3)4)27(44)15-20(5)31(48)39-21(6)32(49)40-23(12-13-29(46)47)33(50)43-26(36(53)54)16-22-10-8-7-9-11-22/h7-11,18-21,23-27,30,44H,12-17,38H2,1-6H3,(H2,37,45)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,43,50)(H,46,47)(H,53,54)/t20-,21+,23+,24+,25+,26+,27+,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H57N7O11
Molecular Weight 763.88
AlogP -2.94
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 24.0
Polar Surface Area 309.44
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 54.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - 36 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 36 -

Cross References

Resources Reference
ChEMBL CHEMBL509188
PubChem 6918517
SureChEMBL SCHEMBL8270021
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