IRINOTECAN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01CE02
UNII 7673326042
EPA CompTox DTXSID1041051

Structure

InChI Key UWKQSNNFCGGAFS-XIFFEERXSA-N
Smiles CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChI
InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H38N4O6
Molecular Weight 586.69
AlogP 4.09
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 114.2
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 26.4-50.5 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 16.3-40.5
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 49
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4-900 - 50.5 0.0002-98.9
Mus musculus
- 1 - - -
Torpedo californica
- - - 26.4 -

Related Entries

Cross References

Resources Reference
ChEBI 80630
ChEMBL CHEMBL481
DrugBank DB00762
DrugCentral 1482
FDA SRS 7673326042
Human Metabolome Database HMDB0014900
Guide to Pharmacology 6823
KEGG C16641
PDB CP0
PharmGKB PA450085
PubChem 60838
SureChEMBL SCHEMBL4034
ZINC ZINC000001612996
CONTENTS