(2S)-2-{2-[11-({[(1S)-1-CARBOXY-2-(1H-INDOL-3-YL)ETHYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-3-(1H-INDOL-3-YL)PROPANOIC 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 RJUKAXVOPSXCMP-MSJTWBLVSA-N
Smiles OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC3(O)C4C5CC6C7C5C3C7C(O)(CC(=O)N[C@@H](Cc8c[nH]c9ccccc89)C(=O)O)C46
InChI
InChI=1S/C37H38N4O8/c42-26(40-24(34(44)45)9-16-14-38-22-7-3-1-5-18(16)22)12-36(48)30-20-11-21-29-28(20)32(36)33(29)37(49,31(21)30)13-27(43)41-25(35(46)47)10-17-15-39-23-8-4-2-6-19(17)23/h1-8,14-15,20-21,24-25,28-33,38-39,48-49H,9-13H2,(H,40,42)(H,41,43)(H,44,45)(H,46,47)/t20?,21?,24-,25-,28?,29?,30?,31?,32?,33?,36?,37?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H38N4O8
Molecular Weight 666.72
AlogP 1.65
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 12.0
Polar Surface Area 204.83
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 49.0

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 CHEMBL2297024
PubChem 72195967
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