QUEMLICLUSTAT

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Synonyms
Status
Molecule Category Free-form
UNII J6K8WSV73A

Structure

InChI Key MFYLCAMJNGIULC-KCVUFLITSA-N
Smiles C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F
InChI
InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24ClFN4O9P2
Molecular Weight 580.83
AlogP 2.35
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 196.49
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
198 0.66 - - -
Enzyme Phosphatase
3.3 0.008-0.86 - 0.005-0.005 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3.3 0.008-0.86 - 0.005-0.005 -
Mus musculus
198 0.66 - - -

Cross References

Resources Reference
ChEMBL CHEMBL4471306
FDA SRS J6K8WSV73A
Guide to Pharmacology 10707
PDB QDH
SureChEMBL SCHEMBL19100484
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