TOPOTECAN HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 956S425ZCY
EPA CompTox DTXSID1045952
Parent Compound: TOPOTECAN

Structure

InChI Key DGHHQBMTXTWTJV-BQAIUKQQSA-N
Smiles CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
InChI
InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24ClN3O5
Molecular Weight 457.91
AlogP 1.85
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 104.89
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
DNA topoisomerase I, mitochondrial inhibitor INHIBITOR DailyMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 119-610 - - -

Cross References

Resources Reference
ChEBI 63632
ChEMBL CHEMBL1607
FDA SRS 956S425ZCY
Guide to Pharmacology 7101
KEGG C11158
PDB TTC
PubChem 60699
SureChEMBL SCHEMBL7247
ZINC ZINC35018256
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