VINORELBINE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01CA04
UNII Q6C979R91Y
EPA CompTox DTXSID8040640

Structure

InChI Key GBABOYUKABKIAF-IELIFDKJSA-N
Smiles CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChI
InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H54N4O8
Molecular Weight 778.95
AlogP 4.75
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 133.87
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 57.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -0.32-12.23
Structural protein
- 700 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ebolavirus
- 66 - - -
Electrophorus electricus
- - - -
Equus caballus
- - - - 12.23
Homo sapiens
6 0.07-700 - - 0-75.9
Mus musculus
- 65 - - 69.4
Ovis aries
- 600-700 - - -

Related Entries

Cross References

Resources Reference
ChEBI 480999
ChEMBL CHEMBL553025
DrugBank DB00361
DrugCentral 2827
FDA SRS Q6C979R91Y
Guide to Pharmacology 7105
PubChem 5311497
SureChEMBL SCHEMBL4765
ZINC ZINC000085536958
CONTENTS