zosuquidar   Click here for help

GtoPdb Ligand ID: 11788

Synonyms: LY 335979 | LY-335979 | LY335979
Compound class: Synthetic organic
Comment: Zosuquidar (LY335979) is a third generation inhibitor of the ATP-binding cassette transporter P-glycoprotein (P-gp; ABCB1) [4]. P-gp is a drug transporter that can promote resistance to drugs, including chemotherapeutics. Pharmacologic inhibition of P-gp is an established strategy that is being investigated to block this resistance mechanism in cancers [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 48.83
Molecular weight 527.24
XLogP 4.46
No. Lipinski's rules broken 0
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Canonical SMILES O[C@H](CN1CCN(CC1)C1c2ccccc2[C@@H]2[C@H](c3c1cccc3)C2(F)F)COc1cccc2c1cccn2
Isomeric SMILES C1CN(CCN1C[C@H](COc1cccc2c1cccn2)O)C1c2ccccc2[C@H]2[C@H](C2(F)F)c2ccccc12
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
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
8083 zosuquidar
Synonyms Click here for help
LY 335979 | LY-335979 | LY335979
Database Links Click here for help
BindingDB Ligand 50420186
CAS Registry No. 167354-41-8 (source: WHO INN record)
ChEMBL Ligand CHEMBL444172
DrugBank Ligand DB06191
GtoPdb PubChem SID 458923823
PubChem CID 3036703
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UniChem Compound Search for chemical match using the InChIKey IHOVFYSQUDPMCN-XAKVHENESA-N
UniChem Connectivity Search for chemical match using the InChIKey IHOVFYSQUDPMCN-XAKVHENESA-N