ENCEQUIDAR

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Synonyms
Status
Molecule Category Free-form
UNII K4I4I996O4

Structure

InChI Key AHJUHHDDCJQACA-UHFFFAOYSA-N
Smiles COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChI
InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H36N6O7
Molecular Weight 688.74
AlogP 5.32
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 143.07
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 51.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
4.9-13 0.6-53 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 35 - - -
Homo sapiens
4.9-13 0.6-53 - - 23.1

Cross References

Resources Reference
ChEMBL CHEMBL4594298
FDA SRS K4I4I996O4
SureChEMBL SCHEMBL13822558
ZINC ZINC000068014383
CONTENTS