orludodstat   Click here for help

GtoPdb Ligand ID: 11897

Synonyms: BAY-2402234 | BAY2402234
PDB Ligand
Compound class: Synthetic organic
Comment: Orludodstat (BAY-2402234) is an orally bioavailable dihydroorotate dehydrogenase (DHODH) inhibitor [1]. DHODH is important for de novo pyrimidine synthesis, and is a molecular target for treatment of myeloid malignancies [2-3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 97.86
Molecular weight 520.09
XLogP 4.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCn1c(CO)nn(c1=O)c1cc(O[C@H](C(F)(F)F)C)c(cc1F)C(=O)Nc1c(F)cccc1Cl
Isomeric SMILES CCn1c(nn(c1=O)c1c(cc(c(c1)O[C@@H](C)C(F)(F)F)C(=O)Nc1c(cccc1Cl)F)F)CO
InChI InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1
InChI Key KNVJMHHAXCPZHF-JTQLQIEISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(2-chloro-6-fluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
International Nonproprietary Names Click here for help
INN number INN
11644 orludodstat
Synonyms Click here for help
BAY-2402234 | BAY2402234
Database Links Click here for help
BindingDB Ligand 470454
CAS Registry No. 2225819-06-5 (source: WHO INN record)
GtoPdb PubChem SID 461663452
PubChem CID 134470179
RCSB PDB Ligand JJE
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