AFELETECAN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: IX0QAD6RD2

Structure
InChI Key SLOJCSGNHWIKIG-JNYZSSQASA-N
Smile 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

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

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2105857
FDA SRS IX0QAD6RD2
PubChem 9941008
ZINC ZINC000150339966
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