| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 6th, 2008 | 20 | Yes |
Popular Name: Mirtazapine Mirtazapine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 61337-67-5 , 61364-37-2 , 85650-52-8 , [61337-67-5] , [85650-52-8]
(1)-1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine
(14bR)-2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine
1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)benzazepine
1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)benzazepine; Mirtazapine
1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c][2]benzazepine
2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine
5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaene
85650-52-8; C07570; Mirtazapine
85650-52-8; D00563; Mirtazapine (JAN/USAN/INN); Reflex (TN); Remeron (TN)
CPD000550486; SAM002548934; mirtazapine
mirtazapina; mirtazapine; mirtazapinum
Pyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine, 1,2,3,4,10,14b-hexahydro-2-methyl-
Pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine, 1,2,3,4,10,14b-hexahydro-2-methyl-
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.72 | 9.13 | -38.55 | 1 | 3 | 1 | 21 | 266.368 | 0 | ↓ |
| Mid Mid (pH 6-8) | 2.72 | 6.69 | -7.19 | 0 | 3 | 0 | 19 | 265.36 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.10e+00 g/l | DrugBank-approved |
| MP | 120 - 122 | Enamine Building Blocks |
| MP | 120...122 | Enamine Building Blocks |
| MP | 121 | TCI |
| Target | 5-HT Receptor | Selleck Chemicals |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Indications | antidepressant | KeyOrganics Bioactives |
| Patent Database Links | EP1209159; EP1225174; EP1238977; EP1627639; EP1655029; EP1658850; EP1671628; EP1690858; EP1829539; EP1844769; EP1867641; EP1879027; EP1930325; EP1941878; EP1946777; EP1990639; US2003096805; US2004142904; US2005085475; US2005281845; US2006258715; US2006258 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 241392118 | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 241392118 | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-1-E | Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 5 | 0.58 | Binding ≤ 10μM |
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5 | 0.58 | Binding ≤ 10μM |
| 5HT1D-1-E | Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5 | 0.58 | Binding ≤ 10μM |
| 5HT1E-1-E | Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5 | 0.58 | Binding ≤ 10μM |
| 5HT1F-1-E | Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5 | 0.58 | Binding ≤ 10μM |
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 69 | 0.50 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 39 | 0.52 | Binding ≤ 10μM |
| 5HT7R-1-E | Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 265 | 0.46 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 20 | 0.54 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 18 | 0.54 | Binding ≤ 10μM |
| DRD1-2-E | Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 4167 | 0.38 | Binding ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5723 | 0.37 | Binding ≤ 10μM |
| HRH1-2-E | Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2 | 0.61 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 260 | 0.46 | Binding ≤ 10μM |
| DRD2-15-E | Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic | Eukaryotes | 1460 | 0.41 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 608 | 0.44 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 608 | 0.44 | Binding ≤ 1μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 20 | 0.54 | Binding ≤ 1μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 18 | 0.54 | Binding ≤ 1μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 1.6 | 0.62 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 260 | 0.46 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 5.1 | 0.58 | Binding ≤ 1μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 5.1 | 0.58 | Binding ≤ 1μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 5.1 | 0.58 | Binding ≤ 1μM |
| 5HT1E_HUMAN | P28566 | Serotonin 1e (5-HT1e) Receptor, Human | 5.1 | 0.58 | Binding ≤ 1μM |
| 5HT1F_HUMAN | P30939 | Serotonin 1f (5-HT1f) Receptor, Human | 5.1 | 0.58 | Binding ≤ 1μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 14.8 | 0.55 | Binding ≤ 1μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 69 | 0.50 | Binding ≤ 1μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 5.5 | 0.58 | Binding ≤ 1μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 39 | 0.52 | Binding ≤ 1μM |
| 5HT7R_HUMAN | P34969 | Serotonin 7 (5-HT7) Receptor, Human | 265 | 0.46 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 1050 | 0.42 | Binding ≤ 10μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 20 | 0.54 | Binding ≤ 10μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 18 | 0.54 | Binding ≤ 10μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 4167 | 0.38 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 1460 | 0.41 | Binding ≤ 10μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 5723 | 0.37 | Binding ≤ 10μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 1.6 | 0.62 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 1640 | 0.40 | Binding ≤ 10μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 5.1 | 0.58 | Binding ≤ 10μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 5.1 | 0.58 | Binding ≤ 10μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 5.1 | 0.58 | Binding ≤ 10μM |
| 5HT1E_HUMAN | P28566 | Serotonin 1e (5-HT1e) Receptor, Human | 5.1 | 0.58 | Binding ≤ 10μM |
| 5HT1F_HUMAN | P30939 | Serotonin 1f (5-HT1f) Receptor, Human | 5.1 | 0.58 | Binding ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 69 | 0.50 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 14.8 | 0.55 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 5.5 | 0.58 | Binding ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 39 | 0.52 | Binding ≤ 10μM |
| 5HT7R_HUMAN | P34969 | Serotonin 7 (5-HT7) Receptor, Human | 265 | 0.46 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (s) signalling events | |
| G alpha (z) signalling events | |
| Histamine receptors | |
| Serotonin receptors |
