ML297   Click here for help

GtoPdb Ligand ID: 7768

Synonyms: ML 297 | ML-297
Compound class: Synthetic organic
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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 5
Topological polar surface area 58.43
Molecular weight 328.11
XLogP 3.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cc(nn1c1ccccc1)C)Nc1ccc(c(c1)F)F
Isomeric SMILES O=C(Nc1cc(nn1c1ccccc1)C)Nc1ccc(c(c1)F)F
InChI InChI=1S/C17H14F2N4O/c1-11-9-16(23(22-11)13-5-3-2-4-6-13)21-17(24)20-12-7-8-14(18)15(19)10-12/h2-10H,1H3,(H2,20,21,24)
InChI Key IEKSMUSSYJUQMY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(3,4-difluorophenyl)-3-(5-methyl-2-phenylpyrazol-3-yl)urea
Synonyms Click here for help
ML 297 | ML-297
Database Links Click here for help
ChEMBL Ligand CHEMBL2409106
GtoPdb PubChem SID 223366101
PubChem CID 56642816
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Tocris
ML 297
Cat. No. 5380