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85650-56-2 molecular structure
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(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7(12),8,10,15,17-hexaene; (2Z)-but-2-enedioic acid

ChemBase ID: 72607
Molecular Formular: C21H20ClNO5
Molecular Mass: 401.8402
Monoisotopic Mass: 401.10300043
SMILES and InChIs

SMILES:
c12c([C@@H]3[C@@H](c4c(O1)ccc(c4)Cl)CN(C3)C)cccc2.C(=O)(O)/C=C\C(=O)O
Canonical SMILES:
Clc1ccc2c(c1)[C@H]1CN(C[C@@H]1c1c(O2)cccc1)C.OC(=O)/C=C\C(=O)O
InChI:
InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/m1./s1
InChIKey:
GMDCDXMAFMEDAG-CHHFXETESA-N

Cite this record

CBID:72607 http://www.chembase.cn/molecule-72607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7(12),8,10,15,17-hexaene; (2Z)-but-2-enedioic acid
IUPAC Traditional name
(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7(12),8,10,15,17-hexaene; maleic acid
Synonyms
Saphris
Asenapine maleate
CAS Number
85650-56-2
PubChem SID
162037532
PubChem CID
6917875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S1283 external link Add to cart Please log in.
Data Source Data ID
PubChem 6917875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9322492  LogD (pH = 7.4) 3.4735167 
Log P 3.7246065  Molar Refractivity 81.6499 cm3
Polarizability 31.63231 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Target
5-HT expand Show data source
adrenergic receptor expand Show data source
Dopamine Receptor expand Show data source
Salt Data
maleate expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S1283 external link
Research Area: Neurological Disease
Biological Activity:
Asenapine is a new atypical antipsychotic developed for the treatment of schizophrenia and acute mania associated with bipolar disorder.Asenapine shows high affinity (pKi) for numerous receptors, including the serotonin 5-HT1A (8.6), 5-HT1B (8.4), 5-HT2A (10.2), 5-HT2B (9.8), 5-HT2C (10.5), 5-HT5A (8.8), 5-HT6 (9.5), and 5-HT7 (9.9) receptors, the adrenergic α1 (8.9), α2A (8.9), α2B (9.5), and α2C (8.9) receptors, the dopamine D1 (8.9), D2 (8.9), D3 (9.4), and D4 (9.0) receptors, and the histamine H1 (9.0) and H2 (8.2) receptors. Asenapine behaves as an antagonist at all receptors. [1]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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