EDOTECARIN

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Synonyms
Status
Molecule Category Free-form
UNII 1V8X590XDP

Structure

InChI Key QMVPQBFHUJZJCS-NTKFZFFISA-N
Smiles O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChI
InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28N4O11
Molecular Weight 608.56
AlogP -0.73
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 6.0
Polar Surface Area 241.2
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
1.5-100 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
51-100 0.8-840 - - 99.8
Mus musculus
1.5 1.5-4.8 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL435191
DrugBank DB04882
FDA SRS 1V8X590XDP
PubChem 9808998
SureChEMBL SCHEMBL5177060
ZINC ZINC000003946372
CONTENTS