DIRLOTAPIDE

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Synonyms
Status
Molecule Category Free-form
UNII 578H0RMP25
EPA CompTox DTXSID00897432

Structure

InChI Key TUOSYWCFRFNJBS-BHVANESWSA-N
Smiles CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1
InChI
InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H33F3N4O3
Molecular Weight 674.72
AlogP 8.25
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 83.44
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 50.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- 0.0113-2.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 1.5-2 - - -
Homo sapiens
- 0.0113-4 - - -

Cross References

Resources Reference
ChEMBL CHEMBL410414
DrugBank DB11399
FDA SRS 578H0RMP25
SureChEMBL SCHEMBL37781
ZINC ZINC000003988502
CONTENTS