IRINOTECAN HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 042LAQ1IIS
Parent Compound: IRINOTECAN

Structure

InChI Key KLEAIHJJLUAXIQ-JDRGBKBRSA-N
Smiles CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl.O.O.O
InChI
InChI=1S/C33H38N4O6.ClH.3H2O/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;1H;3*1H2/t33-;;;;/m0..../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H45ClN4O9
Molecular Weight 677.19
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

Mechanism of Action Action Reference
DNA topoisomerase I inhibitor INHIBITOR DailyMed

Target Conservation

Protein: DNA topoisomerase I
Description: DNA topoisomerase 1
Organism : Homo sapiens
P11387 ENSG00000198900

Cross References

Resources Reference
ChEBI 90881
ChEMBL CHEMBL3989514
FDA SRS 042LAQ1IIS
Guide to Pharmacology 6823
KEGG C16641
PDB CP0
PubChem 60837
SureChEMBL SCHEMBL359364
ZINC ZINC01612996
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