(2S)-2-{2-[11-({[(S)-CARBOXY(PHENYL)METHYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-2-PHENYLACETIC 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 QTERSSITGOVAHF-XMPYWSPBSA-N
Smiles OC(=O)[C@@H](NC(=O)CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N[C@H](C(=O)O)c6ccccc6)C24)c7ccccc7
InChI
InChI=1S/C31H32N2O8/c34-18(32-26(28(36)37)14-7-3-1-4-8-14)12-30(40)22-16-11-17-21-20(16)24(30)25(21)31(41,23(17)22)13-19(35)33-27(29(38)39)15-9-5-2-6-10-15/h1-10,16-17,20-27,40-41H,11-13H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/t16?,17?,20?,21?,22?,23?,24?,25?,26-,27-,30?,31?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H32N2O8
Molecular Weight 560.59
AlogP 0.42
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 2.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 5000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 5000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297027
PubChem 72195966
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