compound 25 [Zhang et al., 2020]   Click here for help

GtoPdb Ligand ID: 10643

Synonyms: example 6B [WO2014028600A2] [1]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 25 is an allosteric inhibitor of RORγt [2]. Its pharmacokinetic profile makes it suitable for oral administration. The chemical structure and its use are claimed in Merck's patent WO2014028600A2 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 95.66
Molecular weight 457.12
XLogP 5.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)[C@@H]1CCN(C[C@H]1O)c1nn(c2c1c(F)ccc2)C(=O)c1c(Cl)cccc1C1CC1
Isomeric SMILES OC(=O)[C@@H]1CCN(C[C@H]1O)c1nn(c2c1c(F)ccc2)C(=O)c1c(Cl)cccc1C1CC1
InChI InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1
InChI Key IBIKHMZPHNKTHM-RDTXWAMCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
Synonyms Click here for help
example 6B [WO2014028600A2] [1]
Database Links Click here for help
BindingDB Ligand 329724
GtoPdb PubChem SID 404859090
PubChem CID 72943563
RCSB PDB Ligand Q3Y
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