1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-4,12-DI(METHYLCARBONYLOXY)-11-OXO-2-PHENYLCARBONYLOXY-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-15-YL 3-(4-AZIDO-2,3,5,6-TETRAFLUOROPHENYLCARBOXAMIDO)-2-HYDROXY-3-PHENYLPROPANOATE

/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 XJRGMOMODPUMCV-HSQOPNIHSA-N
Smiles CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6c(F)c(F)c(N=[N+]=[N-])c(F)c6F)c7ccccc7)C(=C1C5(C)C)C
InChI
InChI=1S/C47H46F4N4O14/c1-20-25(67-43(63)36(59)34(23-13-9-7-10-14-23)53-41(61)28-30(48)32(50)35(54-55-52)33(51)31(28)49)18-47(64)40(68-42(62)24-15-11-8-12-16-24)38-45(6,26(58)17-27-46(38,19-65-27)69-22(3)57)39(60)37(66-21(2)56)29(20)44(47,4)5/h7-16,25-27,34,36-38,40,58-59,64H,17-19H2,1-6H3,(H,53,61)/t25-,26-,27+,34-,36+,37+,38-,40-,45+,46-,47+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H46F4N4O14
Molecular Weight 966.88
AlogP 4.57
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 271.03
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 69.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
4602565735.81 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL414169
PubChem 44310612
CONTENTS