Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: R06AX29
UNII: PA1123N395

Structure

InChI Key ACCMWZWAEFYUGZ-UHFFFAOYSA-N
Smile CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21
InChI
InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H37N3O3
Molecular Weight 463.62
AlogP 4.86
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 67.59
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Action Mechanism of Action Reference
INVERSE AGONIST Histamine H1 receptor inverse agonist PubMed PubMed PubMed PubMed PubMed PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Rhinitis, Allergic, Seasonal 3 D006255 ClinicalTrials
Urticaria 3 D014581 ClinicalTrials
Rhinitis, Allergic, Perennial 3 D012221 ClinicalTrials
Conjunctivitis, Allergic 3 D003233 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 202189-78-4
ChEBI 135954
ChEMBL CHEMBL1742423
DrugBank DB11591
DrugCentral 4353
EPA CompTox DTXSID5057678
FDA SRS PA1123N395
Human Metabolome Database HMDB0240232
PubChem 185460
SureChEMBL SCHEMBL991810
ZINC ZINC000003822702