(2S)-2-{2-[11-({[(1S)-1-CARBOXY-2-METHYLPROPYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-3-METHYLBUTANOIC 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 HWRLMRCTKGNUTF-HHBMQTEVSA-N
Smiles CC(C)[C@H](NC(=O)CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N[C@@H](C(C)C)C(=O)O)C24)C(=O)O
InChI
InChI=1S/C25H36N2O8/c1-8(2)20(22(30)31)26-12(28)6-24(34)16-10-5-11-15-14(10)18(24)19(15)25(35,17(11)16)7-13(29)27-21(9(3)4)23(32)33/h8-11,14-21,34-35H,5-7H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)/t10?,11?,14?,15?,16?,17?,18?,19?,20-,21-,24?,25?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36N2O8
Molecular Weight 492.56
AlogP -0.36
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 173.26
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 35.0

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 CHEMBL2297028
PubChem 76320444
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