dagrocorat   Click here for help

GtoPdb Ligand ID: 9650

Synonyms: PF-00251802
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Dagrocorat (PF-00251802) is the active metabolite of prodrug fosdagrocorat. See the ligand page for the prodrug for further details of its development and potential clinical utility.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 62.22
Molecular weight 494.22
XLogP 6.52
No. Lipinski's rules broken 1
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Canonical SMILES O=C(c1ccc2c(c1)CCC1C2(CCC(C1)(O)C(F)(F)F)Cc1ccccc1)Nc1cccnc1C
Isomeric SMILES O=C(c1ccc2c(c1)CC[C@H]1[C@]2(CC[C@](C1)(O)C(F)(F)F)Cc1ccccc1)Nc1cccnc1C
InChI InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1
Classification Click here for help
Compound class Synthetic organic
Prodrug fosdagrocorat
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9842 dagrocorat
Synonyms Click here for help
Database Links Click here for help
BindingDB Ligand 140009
CAS Registry No. 1044535-52-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL3137304
GtoPdb PubChem SID 340590280
PubChem CID 24873449
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