(2S,4AS,6AS,6BR,8AR,10S,12AS,12BR,14BR)-10-HYDROXY-2,4A,6A,6B,9,9,12A-HEPTAMETHYL-13-OXO-N-(6-(5-((3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTANAMIDO)HEXYL)-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-2-CARBOXAMIDE

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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 KNWYGWKFMYHRQG-QOICZXSYSA-N
Smiles CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)NCCCCCCNC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67
InChI
InChI=1S/C46H74N4O5S/c1-41(2)34-16-19-46(7)38(44(34,5)18-17-35(41)52)32(51)26-29-30-27-43(4,21-20-42(30,3)22-23-45(29,46)6)39(54)48-25-13-9-8-12-24-47-36(53)15-11-10-14-33-37-31(28-56-33)49-40(55)50-37/h26,30-31,33-35,37-38,52H,8-25,27-28H2,1-7H3,(H,47,53)(H,48,54)(H2,49,50,55)/t30-,31-,33-,34-,35-,37-,38+,42+,43-,44-,45+,46+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H74N4O5S
Molecular Weight 795.17
AlogP 6.86
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 161.92
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 56.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 175000 - - -
Mus musculus
- 170000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259967
PubChem 76330061
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