RITANSERIN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 145TFV465S

Structure
InChI Key JUQLTPCYUFPYKE-UHFFFAOYSA-N
Smile Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChI
InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H25F2N3OS
Molecular Weight 477.58
AlogP 5.48
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 37.61
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Transferase
- 9000-16700 - - 25
Enzyme
- 9000-16700 - -
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - - 4.51
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - 1445.44 17.74
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
4435.71 37-47 31.62 29-49.5 1.44
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 12-23 - 3-93 74.06
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - 12.17 30.73
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 0.4-4.4 1.585 0.71-4.09 30.54
Membrane receptor
4435.71 12-23 1.585 0.71-4.09
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 318.27 53.68
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 101.71
Unclassified protein
- 5622.48 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Cocaine-Related Disorders 2 D019970 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 87051-43-2
ChEBI 64195
ChEMBL CHEMBL267777
DrugBank DB12693
EPA CompTox DTXSID9042594
FDA SRS 145TFV465S
Guide to Pharmacology 97
PDB E2J
PubChem 5074
SureChEMBL SCHEMBL49227
ZINC ZINC000000538314
CONTENTS