LENRISPODUN

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Synonyms
Status
Molecule Category Free-form
UNII 3GBO34D1BE

Structure

InChI Key BBIPVJCGIASXJB-PKTZIBPZSA-N
Smiles CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChI
InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H26FN7O
Molecular Weight 507.57
AlogP 5.06
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 78.65
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4A
- - - 62 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - 0.15 -
Homo sapiens
- - - 62 -

Cross References

Resources Reference
ChEMBL CHEMBL3769414
DrugBank DB15039
FDA SRS 3GBO34D1BE
PDB 4QJ
SureChEMBL SCHEMBL10201342
ZINC ZINC000142626599
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