-
(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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
1
|
H Donor
|
0
|
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
|
2
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
Selleck Chemicals
Selleck Chemicals -
S1283
|
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] |
PATENTS
PATENTS
PubChem Patent
Google Patent