AFELETECAN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII IX0QAD6RD2

Structure

InChI Key SLOJCSGNHWIKIG-JNYZSSQASA-N
Smiles CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChI
InChI=1S/C45H49N7O11S/c1-6-45(30-17-33-35-25(15-24-9-7-8-10-31(24)49-35)19-52(33)40(56)29(30)20-60-43(45)58)63-41(57)34(22(2)3)51-39(55)32(16-27-18-46-21-47-27)50-44(64)48-26-11-13-28(14-12-26)62-42-37(54)38(59-5)36(53)23(4)61-42/h7-15,17-18,21-23,32,34,36-38,42,53-54H,6,16,19-20H2,1-5H3,(H,46,47)(H,51,55)(H2,48,50,64)/t23-,32-,34-,36+,37-,38+,42+,45-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H49N7O11S
Molecular Weight 895.99
AlogP 2.95
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 237.48
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 64.0

Pharmacology

Mechanism of Action Action Reference
DNA topoisomerase I stabiliser STABILISER PubMed PubMed

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL2105857
FDA SRS IX0QAD6RD2
PubChem 9941008
ZINC ZINC000150339966
CONTENTS