GSK163090

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Synonyms
Status
Molecule Category Free-form
UNII 7XI927X82B
EPA CompTox DTXSID30233480

Structure

InChI Key ANGUXJDGJCHGOG-UHFFFAOYSA-N
Smiles Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1
InChI
InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H29N5O
Molecular Weight 415.54
AlogP 3.44
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 51.71
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Serotonin 1a (5-HT1a) receptor antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 25.12-25.12 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 199.53-501.19 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 0.1995-501.19 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 794.33 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.1995-501.19 -
Rattus norvegicus
- 25.12-25.12 - 794.33 -

Target Conservation

Protein: Serotonin 1a (5-HT1a) receptor
Description: 5-hydroxytryptamine receptor 1A
Organism : Homo sapiens
P08908 ENSG00000178394
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
Protein: Serotonin transporter
Description: Sodium-dependent serotonin transporter
Organism : Homo sapiens
P31645 ENSG00000108576

Cross References

Resources Reference
ChEMBL CHEMBL1631540
FDA SRS 7XI927X82B
SureChEMBL SCHEMBL2881345
ZINC ZINC000034451922
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