VALRUBICIN

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01DB09
UNII 2C6NUM6878
EPA CompTox DTXSID9046497

Structure

InChI Key ZOCKGBMQLCSHFP-KQRAQHLDSA-N
Smiles CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChI
InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H36F3NO13
Molecular Weight 723.65
AlogP 2.46
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 215.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 51.0

Pharmacology

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR DailyMed Wikipedia

Target Conservation

Protein: DNA topoisomerase II alpha
Description: DNA topoisomerase 2-alpha
Organism : Homo sapiens
P11388 ENSG00000131747

Related Entries

Cross References

Resources Reference
ChEBI 135876
ChEMBL CHEMBL1096885
DrugBank DB00385
DrugCentral 2805
FDA SRS 2C6NUM6878
PubChem 454216
SureChEMBL SCHEMBL12824
ZINC ZINC000049783788
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