ZIRITAXESTAT

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: I02418V13W

Structure
InChI Key REQQVBGILUTQNN-UHFFFAOYSA-N
Smile CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChI
InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H33FN8O2S
Molecular Weight 588.71
AlogP 3.43
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 104.24
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Autotaxin inhibitor Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase
- 224-418 - - -
Enzyme
- 0-242 - 15 90
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 15000-15000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Idiopathic Pulmonary Fibrosis 3 D054990 ClinicalTrials
Scleroderma, Systemic 2 D012595 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL3828074
DrugBank DB15403
FDA SRS I02418V13W
Guide to Pharmacology 9561
PDB 7NB
PubChem 90420193
SureChEMBL SCHEMBL16051264
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