Structure

InChI Key NMTRXBJYASHMND-UXTSPRGOSA-N
Smiles CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.Cl
InChI
InChI=1S/C22H23Cl2N3OS.ClH/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17;/h2-7,14-15H,8-13H2,1H3;1H/b21-14-;

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24Cl3N3OS
Molecular Weight 484.88
AlogP 4.87
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 26.79
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Serotonin 1b (5-HT1b) receptor antagonist ANTAGONIST PubMed Wikipedia

Target Conservation

Protein: Serotonin 1d (5-HT1d) receptor

Description: 5-hydroxytryptamine receptor 1D

Organism : Homo sapiens

P28221 ENSG00000179546
Protein: Serotonin 1b (5-HT1b) receptor

Description: 5-hydroxytryptamine receptor 1B

Organism : Homo sapiens

P28222 ENSG00000135312

Cross References

Resources Reference
ChEMBL CHEMBL3989805
FDA SRS X38F62RR8L
PubChem 6506051