HT-0712

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Synonyms
Status
Molecule Category Free-form
UNII 2O43FXG9IG
EPA CompTox DTXSID70893926

Structure

InChI Key ABEJDMOBAFLQNJ-NHCUHLMSSA-N
Smiles COc1ccc([C@H]2CNC(=O)[C@H](Cc3cccc(C)c3)C2)cc1OC1CCCC1
InChI
InChI=1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H31NO3
Molecular Weight 393.53
AlogP 4.79
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 47.56
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Phosphodiesterase 4 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4D
- 150 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 150 - - -

Target Conservation

Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4A
Organism : Homo sapiens
P27815 ENSG00000065989
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4B
Organism : Homo sapiens
Q07343 ENSG00000184588
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4C
Organism : Homo sapiens
Q08493 ENSG00000105650
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4D
Organism : Homo sapiens
Q08499 ENSG00000113448

Cross References

Resources Reference
ChEMBL CHEMBL4297287
DrugBank DB11650
FDA SRS 2O43FXG9IG
SureChEMBL SCHEMBL153385
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