METHAPYRILENE FUMARATE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: KJ5I25TXYL

Structure
InChI Key OLGIEIJNOQGBSS-VQYXCCSOSA-N
Smile CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChI
InChI=1S/2C14H19N3S.3C4H4O4/c2*1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;3*5-3(6)1-2-4(7)8/h2*3-8,11H,9-10,12H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H50N6O12S2
Molecular Weight 871.0
AlogP 2.71
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 19.37
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

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

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3187246
EPA CompTox DTXSID0047404
FDA SRS KJ5I25TXYL
PubChem 6436730
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