TOPOTECAN

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Synonyms
Status
Molecule Category Free-form
ATC L01CE01
UNII 7M7YKX2N15
EPA CompTox DTXSID3042685

Structure

InChI Key UCFGDBYHRUNTLO-QHCPKHFHSA-N
Smiles CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
InChI
InChI=1S/C23H23N3O5/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/t23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23N3O5
Molecular Weight 421.45
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

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 20
Enzyme Isomerase
54-71.3 21-730 26.5 - 0.88-92.85
Transcription factor
12-71.3 60 - - 82.8
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -39.2-36.7
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 50
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
12-181 1.2-970 - - -39.2-98
Mus musculus
- 8-601 - - 37.61-99

Related Entries

Cross References

Resources Reference
ChEBI 63632
ChEMBL CHEMBL84
DrugBank DB01030
DrugCentral 2707
FDA SRS 7M7YKX2N15
Human Metabolome Database HMDB0015164
Guide to Pharmacology 7101
KEGG C11158
PDB TTC
PharmGKB PA451729
PubChem 60700
SureChEMBL SCHEMBL3836
ZINC ZINC000001611274
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