Structure

InChI Key OZVBMTJYIDMWIL-AYFBDAFISA-N
Smiles CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChI
InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H40BrN5O5
Molecular Weight 654.61
AlogP 3.19
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 118.21
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 43.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 514 - - -
Dengue virus 2
800 - - - -
Dengue virus 3
800 - - - -
Dengue virus 4
800 - - - -
Homo sapiens
- - - 10-87 30
Oryctolagus cuniculus
- - - - 12.3
Rattus norvegicus
- 27.9 - - 23.9-90.4

Related Entries

Cross References

Resources Reference
ChEBI 3181
ChEMBL CHEMBL493
DrugBank DB01200
DrugCentral 403
FDA SRS 3A64E3G5ZO
Human Metabolome Database HMDB0015331
Guide to Pharmacology 35
KEGG C06856
PDB 08Y
PharmGKB PA448671
PubChem 31101
SureChEMBL SCHEMBL25297
ZINC ZINC000053683151