VINCRISTINE

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Synonyms
Status
Molecule Category Free-form
ATC L01CA02
UNII 5J49Q6B70F
EPA CompTox DTXSID1032278

Structure

InChI Key OGWKCGZFUXNPDA-XQKSVPLYSA-N
Smiles CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChI
InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H56N4O10
Molecular Weight 824.97
AlogP 3.52
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 171.17
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 60.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Structural protein
- 220-500 - - 77-87
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 3.9-65.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agrobacterium tumefaciens
- - - - -44--17
Bos taurus
- 400 - 85 -
Canis lupus familiaris
- - - - 50
Chlorocebus sabaeus
- 900 - - 16.8
Ebolavirus
- 141 - - -
Homo sapiens
2.4-597.2 0.01-930 - - 3.9-87
Mesocricetus auratus
- 1.51-9.42 - - -
Mus musculus
20 0.73-500 - - -
Plasmodium falciparum
- 1 - - -
Rattus norvegicus
- 80 - - -
Trypanosoma brucei brucei
- 30 - - -

Related Entries

Cross References

Resources Reference
ChEBI 28445
ChEMBL CHEMBL90555
FDA SRS 5J49Q6B70F
Human Metabolome Database HMDB0014681
Guide to Pharmacology 6785
KEGG C07204
PharmGKB PA451879
PubChem 5388993
SureChEMBL SCHEMBL3709
ZINC ZINC000085432549
CONTENTS