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
SMILES / InChI / InChIKey
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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
InChI Key QJJBNCHSWFGXML-KEKPKEOLSA-N
Classification Click here for help
Compound class Synthetic organic
Prodrug fosdagrocorat
IUPAC Name Click here for help
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
International Nonproprietary Names Click here for help
INN number INN
9842 dagrocorat
Synonyms Click here for help
PF-00251802
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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