(2S)-2-{2-[11-({[(1S)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-3-(4-HYDROXYPHENYL)PROPANOIC ACID

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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 FTGWUUDWGSZPSO-RHMURZCASA-N
Smiles OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC2(O)C3C4CC5C6C4C2C6C(O)(CC(=O)N[C@@H](Cc7ccc(O)cc7)C(=O)O)C35
InChI
InChI=1S/C33H36N2O10/c36-16-5-1-14(2-6-16)9-20(30(40)41)34-22(38)12-32(44)26-18-11-19-25-24(18)28(32)29(25)33(45,27(19)26)13-23(39)35-21(31(42)43)10-15-3-7-17(37)8-4-15/h1-8,18-21,24-29,36-37,44-45H,9-13H2,(H,34,38)(H,35,39)(H,40,41)(H,42,43)/t18?,19?,20-,21-,24?,25?,26?,27?,28?,29?,32?,33?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H36N2O10
Molecular Weight 620.65
AlogP 0.58
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 12.0
Polar Surface Area 213.71
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 45.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 10000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 10000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297025
PubChem 76324085
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