TLC-388

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Synonyms
Status
Molecule Category Free-form
UNII D47234N30N

Structure

InChI Key JCCCLGDYMMTBPM-HXDHBHDHSA-N
Smiles CC[C@@]1(OC(=O)C(C)ON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
InChI
InChI=1S/C39H30N8O15/c1-5-39(26-13-30-34-18(14-43(30)36(49)25(26)16-60-38(39)51)8-21-24(15-42(3)4)31(48)7-6-27(21)40-34)61-37(50)17(2)62-41-35-22-9-19(44(52)53)11-28(46(56)57)32(22)33-23(35)10-20(45(54)55)12-29(33)47(58)59/h6-13,17,48H,5,14-16H2,1-4H3/t17?,39-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H30N8O15
Molecular Weight 850.71
AlogP 4.87
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 305.11
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 62.0

Pharmacology

Mechanism of Action Action Reference
DNA topoisomerase I inhibitor INHIBITOR PubMed Other Other

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL4594352
FDA SRS D47234N30N
PubChem 46871946
SureChEMBL SCHEMBL4547372
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