ESMIRTAZAPINE MALEATE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Mixture
UNII I2U18E6JKA

Structure

InChI Key RPUBHMMISKEXSR-MLCLTIQSSA-N
Smiles CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1.O=C(O)/C=C\C(=O)O
InChI
InChI=1S/C17H19N3.C4H4O4/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;5-3(6)1-2-4(7)8/h2-8,16H,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23N3O4
Molecular Weight 381.43
AlogP 2.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 19.37
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Bioactivity

Mechanism of Action Action Reference
Adrenergic receptor alpha-2 antagonist ANTAGONIST PubMed PubMed
Protein: Adrenergic receptor alpha-2
Description: Alpha-2A adrenergic receptor
Organism : Homo sapiens
P08913 ENSG00000150594
Protein: Adrenergic receptor alpha-2
Description: Alpha-2B adrenergic receptor
Organism : Homo sapiens
P18089 ENSG00000274286
Protein: Adrenergic receptor alpha-2
Description: Alpha-2C adrenergic receptor
Organism : Homo sapiens
P18825 ENSG00000184160
Protein: Serotonin 2a (5-HT2a) receptor
Description: 5-hydroxytryptamine receptor 2A
Organism : Homo sapiens
P28223 ENSG00000102468
Protein: Serotonin 2c (5-HT2c) receptor
Description: 5-hydroxytryptamine receptor 2C
Organism : Homo sapiens
P28335 ENSG00000147246
Protein: Histamine H1 receptor
Description: Histamine H1 receptor
Organism : Homo sapiens
P35367 ENSG00000196639

Cross References

Resources Reference
ChEMBL CHEMBL2107339
FDA SRS I2U18E6JKA
PubChem 6451144
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