IUL
4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile
Description
Synonyms
4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethy...Show more
Formula
C21 H16 F3 N5 O2
Standard InChI
InChI=1S/C21H16F3N5O2/c1-28-11-16-17(19(30)27-28)18(13-7-5-12(10-25)6-8-13)26-20(31)29(16)15-4-2-3-14(9-15)21(22,23)24/h...Show more
Standard InChI Key
UPNMBPLODWPJQQ-GOSISDBHSA-N
SMILES
CN1CC2=C([C@H](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O...Show more
Source OpenEye
First observed in
Overall view, and highlighted
scaffolds and fragments 
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
Displayed: 1 / 6
Atom labelled IUL
Physicochemical properties
Molecular propertiesMolecular weight 427.1 DaLabute accessible surface area 197.5 Å 2Heavy atoms 31Heteroatoms 10Carbon SP3 value 0.2Wildman-Crippen molar refractivity 102.5Wildman-Crippen Log P 2.5
Total mass of the molecule in Daltons
Accessible surface area according to the Labute's definition
Number of non-hydrogen atoms
Number of non-oxygen and non-carbon atoms
Fraction of C atoms that are SP3 hybridized
Wildman-Crippen molar refractivity is a common descriptor accounting for molecular size and polarizability
Octanol/Water partition coefficient predicted using Wildman-Crippen method
Conformational propertiesRotatable bonds 3
Number of single bonds, not part of a ring bound to a nonterminal heavy atom
Ring propertiesAromatic rings 2Rings 4Aliphatic rings 2Heterocycles 2Saturated rings 0Aromatic heterocycles 0Saturated heterocycles 0Aliphatic heterocycles 2Spiro atoms 0Bridgehead atoms 0
Number of aromatic rings
Number of rings
Number of aliphatic rings
Number or rings with at least two different elements
Number of saturated rings
Number of aromatic heterocyles
Number of saturated heterocyles
Number of aliphatic heterocycles
Atoms shared between rings that share exactly one atom
Number of atoms shared between rings that share at least two bonds
Surface propertiesTopological surface area 88.5
Topological surface area
Functional group propertiesHydrogen bond donors 2Hydrogen bond acceptors 4Amide bonds 3
Number of hydrogen bond donors
Number of hydrogen bond acceptors
Number of amide bonds
Stereochemical propertiesStereocenters 1
Number of atoms with four attachments different from each other
Bound structures
Found as a bound ligand in 1 distinct proteins and 1 PDB Structures. Group data by:
1 to 1 of 1. Page 1 of 1
Page Size:
10
Protein name
Neutrophil elastase
PDB-KB Proteins
EC number
3.4.21.37
Ligand annotation
Unannotated
Total structures
1
Items per page:
5
1 – 1 of 1
Interaction statistics
Ligand atoms
Sort by:
Ligand interactions
Percentage of interactions by ligand atom compared to the total interactions of the ligand
Amino acid interactions
Percentage of interactions between ligand atom-amino acid pair compared to the total interactions of the amino acid
Icons:
Positively charged
Negatively charged
Polar
Hydrophobic
Aromatic
Aromatic (Trp)
Glycine
Cysteine
Proline Atom-wise interactions of IUL molecule Percentage of interactions by ligand atom compared to the total interactions of the ligand
Percentage of interactions by ligand atom compared to the total interactions of the ligand
Ligand-specific databases
ChEMBL
SureChEMBL
PubChem
PubChem TPHARMA
ZINC
BindingDb