ZOSUQUIDAR

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Synonyms
Status
Molecule Category Free-form
UNII AB5K82X98Y
EPA CompTox DTXSID9057894

Structure

InChI Key IHOVFYSQUDPMCN-DBEBIPAYSA-N
Smiles O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
InChI
InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H31F2N3O2
Molecular Weight 527.62
AlogP 5.21
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 48.83
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

Pharmacology

Mechanism of Action Action Reference
P-glycoprotein 1 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 58.88 - - 40-58
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 58.88-59 - - 40-58
Mus musculus
- - - - 2.4-3.1

Target Conservation

Protein: P-glycoprotein 1
Description: ATP-dependent translocase ABCB1
Organism : Homo sapiens
P08183 ENSG00000085563

Cross References

Resources Reference
ChEMBL CHEMBL444172
DrugBank DB06191
FDA SRS AB5K82X98Y
PDB ZQU
SureChEMBL SCHEMBL12432743
ZINC ZINC000100029945
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