DONITRIPTAN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 70968BVH2J

Structure
InChI Key SOHCKWZVTCTQBG-UHFFFAOYSA-N
Smile N#Cc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChI
InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25N5O2
Molecular Weight 403.49
AlogP 2.27
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 98.38
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST G protein-coupled receptor 44 antagonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 11.67
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 7.66-43.73

Cross References

Resources Reference
ChEMBL CHEMBL1742428
EPA CompTox DTXSID20168974
FDA SRS 70968BVH2J
Guide to Pharmacology 39
PubChem 197706
SureChEMBL SCHEMBL1388876
ZINC ZINC000000579168
CONTENTS