LY-3031207

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Synonyms
Status
Molecule Category Free-form
UNII NQ7VQ61PBC

Structure

InChI Key MBAHGUNQNAJTLD-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
InChI
InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19ClN4O2
Molecular Weight 334.81
AlogP 2.98
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 86.88
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 240-870 - - -
Enzyme Oxidoreductase
- - - - 9
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - -4-14
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 555 - - -
Homo sapiens
- 240-870 - - -4-14

Cross References

Resources Reference
ChEMBL CHEMBL2152712
FDA SRS NQ7VQ61PBC
PDB 758
SureChEMBL SCHEMBL9931208
ZINC ZINC000095578298
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