Structure

InChI Key ZEEPCWVFSHMOPI-UHFFFAOYSA-N
Smile CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChI
InChI=1S/C18H22N2S.C4H6O6/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H50N4O6S2
Molecular Weight 747.0
AlogP 4.49
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 6.48
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Histamine H1 receptor antagonist PubMed PubMed Wikipedia

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3989885
FDA SRS 362NW1LD6Z
Guide to Pharmacology 7237
KEGG C07172
PubChem 441236
ZINC ZINC00896681