ORTATAXEL

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Synonyms
Status
Molecule Category Free-form
UNII 8H61Y4E29N

Structure

InChI Key BWKDAMBGCPRVPI-ZQRPHVBESA-N
Smiles CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C4(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChI
InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H57NO17
Molecular Weight 871.93
AlogP 3.66
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 245.82
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 62.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.1-63 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL382300
DrugBank DB11669
FDA SRS 8H61Y4E29N
PubChem 6918412
SureChEMBL SCHEMBL9932772
ZINC ZINC000169362007
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