BMS-188797

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Synonyms
Status
Molecule Category Free-form
UNII 0HG7S0S581
EPA CompTox DTXSID50169318

Structure

InChI Key GMJWGJSDPOAZTP-MIDYMNAOSA-N
Smiles COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChI
InChI=1S/C47H51NO15/c1-25-30(61-42(55)35(51)34(27-16-10-7-11-17-27)48-40(53)28-18-12-8-13-19-28)23-47(57)39(62-41(54)29-20-14-9-15-21-29)37-45(5,38(52)36(60-26(2)49)33(25)44(47,3)4)31(50)22-32-46(37,24-59-32)63-43(56)58-6/h7-21,30-32,34-37,39,50-51,57H,22-24H2,1-6H3,(H,48,53)/t30-,31-,32+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H51NO15
Molecular Weight 869.92
AlogP 3.96
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 230.52
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 63.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.995 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1096237
DrugBank DB12619
FDA SRS 0HG7S0S581
PubChem 6918494
SureChEMBL SCHEMBL12168431
ZINC ZINC000169338351
CONTENTS