voxelotor   Click here for help

GtoPdb Ligand ID: 10559

Synonyms: compound 36 [PMID: 28337324] | GBT-440 | GBT440 | Oxbryta®
Approved drug
voxelotor is an approved drug (FDA (2019))
Compound class: Synthetic organic
Comment: Voxelotor (GBT440) is an orally bioavailable R-state stabilizer of sickle cell haemoglobin (HbS) [1]. It acts allosterically to increase HbS' affinity for oxygen.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 77.24
Molecular weight 337.14
XLogP 3.61
No. Lipinski's rules broken 0
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Canonical SMILES O=Cc1c(cccc1O)OCc1cccnc1c1ccnn1C(C)C
Isomeric SMILES O=Cc1c(cccc1O)OCc1cccnc1c1ccnn1C(C)C
InChI InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2019))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10454 voxelotor
Synonyms Click here for help
compound 36 [PMID: 28337324] | GBT-440 | GBT440 | Oxbryta®
Database Links Click here for help
BindingDB Ligand 50235297
CAS Registry No. 1446321-46-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL4101807
DrugCentral Ligand 5356
GtoPdb PubChem SID 404859006
PubChem CID 71602803
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