| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 22 | Yes |
Popular Name: Ondansetron Ondansetron
Find On: PubMed — Wikipedia — Google
CAS Numbers: 103639-04-9 , 103639-04-9; 99614-01-4; 99614-02-5 , 116002-70-1 , 99614-01-4 , 99614-02-5 , 99614-58-1 , 99614-60-5 , [103639-04-9] , [99614-01-4] , [99614-02-5]
(3S)-9-methyl-3-[(2-methyl-1-imidazolyl)methyl]-2,3-dihydro-1H-carbazol-4-one
(3S)-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one
(3S)-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
(RS)-1,2,3,9-Tetrahydro-9-methyl-3-(2-methylimidazol-1-ylmethyl)carbazol-4-one
1,2,3,9-Tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-4H-carbazol-4-one
103639-04-9 (mono-hydrochloride dihydrate)
4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-
9-Methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-2,3-dihydro-1H-carbazol-4(9H)-one
9-Methyl-3-(2-methyl-imidazol-1-ylmethyl)-1,2,3,9-tetrahydro-carbazol-4-one
9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-one
9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one
9-Methyl-3-[(2-methyl-1H-imidazolyl)methyl]-1,2,3,9-tetrahydro-4H-carbazole-4-one
9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
99614-01-4 (mono-hydrochloride)
99614-02-5; C07325; Ondansetron
C18H19N3O; LS-172305; Ondansetron; Ondansetron, (+,-)-Isomer; ZOFRAN ODT
CPD001307702; Ondansetron; SAM002589958
Ondansetron (base and/or unspecified salts)
Ondansetron hydrochloride (Zofran)
Ondansetron hydrochloride dihydrate
Ondansetron;Zofran;Zophren;Zudan
| 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) | 2.37 | 11.1 | -36.38 | 1 | 4 | 1 | 41 | 294.378 | 2 | ↓ |
| Mid Mid (pH 6-8) | 2.37 | 10.62 | -21.13 | 0 | 4 | 0 | 40 | 293.37 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.48e-01 g/l | DrugBank-approved |
| MP | 221 - 223 | Enamine Building Blocks |
| MP | 221...223 | Enamine Building Blocks |
| Target | 5-HT Receptor | Selleck Chemicals |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Indications | antiemetic | KeyOrganics Bioactives |
| PUBCHEM_PATENT_ID | EP0411900A2; EP0411900A3; EP0415522A1; EP0415522B1; EP0450757A3; EP0456519A1; EP0456519B1; EP0467365A3; EP0475160B1; EP0477624A1; EP0477625A1; EP0481207A1; EP0493031A1; EP0493031B1; EP0493041A3; EP0498841A1; EP0498841B1; EP0501322A1; EP0501322B1; EP052198 | IBM Patent Data |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : O-3936; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE CRYSTALLINE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: O-3936; SUPPLIER_COMMENTS: WHITE CRYSTALLINE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3700 | 0.35 | Binding ≤ 10μM |
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7800 | 0.33 | Binding ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 7800 | 0.33 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7800 | 0.33 | Binding ≤ 10μM |
| 5HT3A-1-E | Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic | Eukaryotes | 8 | 0.52 | Binding ≤ 10μM |
| 5HT3B-1-E | Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8 | 0.52 | Binding ≤ 10μM |
| 5HT3C-1-E | Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8 | 0.52 | Binding ≤ 10μM |
| 5HT3D-1-E | Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8 | 0.52 | Binding ≤ 10μM |
| 5HT3E-1-E | Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8 | 0.52 | Binding ≤ 10μM |
| 5HT4R-1-E | Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 960 | 0.38 | Binding ≤ 10μM |
| ACM1-3-E | Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 910 | 0.38 | Binding ≤ 10μM |
| CAC1C-1-E | Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5400 | 0.34 | Binding ≤ 10μM |
| CAC1D-1-E | Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5400 | 0.34 | Binding ≤ 10μM |
| GASR-1-E | Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 680 | 0.39 | Binding ≤ 10μM |
| HRH1-1-E | Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6500 | 0.33 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 813 | 0.39 | Binding ≤ 10μM |
| OPRM-1-E | Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8500 | 0.32 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 680 | 0.39 | Binding ≤ 10μM |
| Z104301-1-O | GABA-A Receptor; Anion Channel (cluster #1 Of 2), Other | Other | 10000 | 0.32 | Functional ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 240 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GASR_RAT | P30553 | Cholecystokinin B Receptor, Rat | 680 | 0.39 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 400 | 0.41 | Binding ≤ 1μM |
| ACM1_RAT | P08482 | Muscarinic Acetylcholine Receptor M1, Rat | 910 | 0.38 | Binding ≤ 1μM |
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 12 | 0.50 | Binding ≤ 1μM |
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 0.19 | 0.62 | Binding ≤ 1μM |
| 5HT3A_MOUSE | P23979 | Serotonin 3a (5-HT3a) Receptor, Mouse | 12 | 0.50 | Binding ≤ 1μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 0.19 | 0.62 | Binding ≤ 1μM |
| 5HT3B_HUMAN | O95264 | Serotonin 3b (5-HT3b) Receptor, Human | 12 | 0.50 | Binding ≤ 1μM |
| 5HT3B_MOUSE | Q9JHJ5 | Serotonin 3b (5-HT3b) Receptor, Mouse | 12 | 0.50 | Binding ≤ 1μM |
| 5HT3C_HUMAN | Q8WXA8 | Serotonin 3c (5-HT3c) Receptor, Human | 12 | 0.50 | Binding ≤ 1μM |
| 5HT3D_HUMAN | Q70Z44 | Serotonin 3d (5-HT3d) Receptor, Human | 12 | 0.50 | Binding ≤ 1μM |
| 5HT3E_HUMAN | A5X5Y0 | Serotonin 3e (5-HT3e) Receptor, Human | 12 | 0.50 | Binding ≤ 1μM |
| 5HT4R_RAT | Q62758 | Serotonin 4 (5-HT4) Receptor, Rat | 960 | 0.38 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 340 | 0.41 | Binding ≤ 1μM |
| GASR_RAT | P30553 | Cholecystokinin B Receptor, Rat | 680 | 0.39 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 400 | 0.41 | Binding ≤ 10μM |
| HRH1_RAT | P31390 | Histamine H1 Receptor, Rat | 6500 | 0.33 | Binding ≤ 10μM |
| OPRM_RAT | P33535 | Mu Opioid Receptor, Rat | 2900 | 0.35 | Binding ≤ 10μM |
| ACM1_RAT | P08482 | Muscarinic Acetylcholine Receptor M1, Rat | 10000 | 0.32 | Binding ≤ 10μM |
| 5HT1B_RAT | P28564 | Serotonin 1b (5-HT1b) Receptor, Rat | 3700 | 0.35 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 10000 | 0.32 | Binding ≤ 10μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 10000 | 0.32 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 10000 | 0.32 | Binding ≤ 10μM |
| 5HT3A_MOUSE | P23979 | Serotonin 3a (5-HT3a) Receptor, Mouse | 12 | 0.50 | Binding ≤ 10μM |
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 12 | 0.50 | Binding ≤ 10μM |
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 0.19 | 0.62 | Binding ≤ 10μM |
| 5HT3B_HUMAN | O95264 | Serotonin 3b (5-HT3b) Receptor, Human | 12 | 0.50 | Binding ≤ 10μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 0.19 | 0.62 | Binding ≤ 10μM |
| 5HT3B_MOUSE | Q9JHJ5 | Serotonin 3b (5-HT3b) Receptor, Mouse | 12 | 0.50 | Binding ≤ 10μM |
| 5HT3C_HUMAN | Q8WXA8 | Serotonin 3c (5-HT3c) Receptor, Human | 12 | 0.50 | Binding ≤ 10μM |
| 5HT3D_HUMAN | Q70Z44 | Serotonin 3d (5-HT3d) Receptor, Human | 12 | 0.50 | Binding ≤ 10μM |
| 5HT3E_HUMAN | A5X5Y0 | Serotonin 3e (5-HT3e) Receptor, Human | 12 | 0.50 | Binding ≤ 10μM |
| 5HT4R_RAT | Q62758 | Serotonin 4 (5-HT4) Receptor, Rat | 1200 | 0.38 | Binding ≤ 10μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 340 | 0.41 | Binding ≤ 10μM |
| CAC1C_RAT | P22002 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat | 5400 | 0.34 | Binding ≤ 10μM |
| CAC1D_RAT | P27732 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat | 5400 | 0.34 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 240 | 0.42 | Functional ≤ 10μM |
| Z104301 | Z104301 | GABA-A Receptor; Anion Channel | 10000 | 0.32 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G-protein activation | |
| Ligand-gated ion channel transport | |
| Muscarinic acetylcholine receptors | |
| Opioid Signalling | |
| Peptide ligand-binding receptors | |
| Serotonin receptors | |
| Voltage gated Potassium channels |
