OXITRIPTAN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: N06AX01
UNII: C1LJO185Q9

Structure
InChI Key LDCYZAJDBXYCGN-VIFPVBQESA-N
Smile N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChI
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2O3
Molecular Weight 220.23
AlogP 0.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 99.34
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - 159 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
1-130 - - 1-2 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Sleep Wake Disorders 3 D012893 ClinicalTrials
Spinal Cord Injuries 2 D013119 ClinicalTrials
Depressive Disorder, Major 2 D003865 ClinicalTrials
Obesity 2 D009765 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 4350-09-8
ChEBI 58266
ChEMBL CHEMBL350221
DrugBank DB02959
DrugCentral 4006
EPA CompTox DTXSID1025437
FDA SRS C1LJO185Q9
Human Metabolome Database HMDB0000472
Guide to Pharmacology 4671
KEGG C00643
PDB 4PQ
PubChem 439280
SureChEMBL SCHEMBL43243
ZINC ZINC000000895330
CONTENTS