GSK-1004723

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: S08212J4ZR

Structure
InChI Key YANGEESWIGIKOP-UUWRZZSWSA-N
Smile O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChI
InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H49ClN4O2
Molecular Weight 641.3
AlogP 7.77
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 14.0
Polar Surface Area 50.6
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 46.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Histamine H1 receptor antagonist PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 40 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 300 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 50-50 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 32-32 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 10000 1-1 0-0 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Rhinitis, Allergic, Seasonal 2 D006255 ClinicalTrials
Rhinitis, Allergic, Seasonal 2 D006255 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1767164
DrugBank DB12806
FDA SRS S08212J4ZR
PubChem 17747460
SureChEMBL SCHEMBL986140
ZINC ZINC000043175204
CONTENTS