| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 16th, 2008 | 23 | Yes |
Popular Name: Granisetron hydrochloride Granisetron hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 107007-99-8 , 109889-09-0 , [109889-09-0]
1-METHYL-N-(9-METHYL-9-AZABICYCLO[3.3.1]NON-3-YL)-INDAZOLE-3-CARBOXAMIDE HCL
1-METHYL-N-(9-METHYL-9-AZABICYCLO[3.3.1]NON-3-YL)-INDAZOLE-3-CARBOXAMIDE HYDROCHLORIDE
1-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide
107007-99-8; D00677; Granisetron hydrochloride (JAN/USAN); Kytril (TN)
109889-09-0; C07023; Granisetron
109889-09-0; D04370; Granisetron (JAN/USAN/INN); Sancuso (TN)
APF530;Granisetron base;Granisetronum [INN-Latin]
BRL-43694; LY-278584; BRL-43694A
CPD000469138; GRANISETRON HCl; SAM001246527
| 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) | 2.43 | 7.37 | -39.25 | 2 | 5 | 1 | 51 | 313.425 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.34e-01 g/l | DrugBank-approved |
| Target | 5-HT Receptor | Selleck Chemicals |
| mechanism | 5HT3-receptor antagonist | IBScreen Bioactives |
| Purity | 97% | Fluorochem |
| Purity | 99% | APIChem |
| Therapy | antiemetic | SMDC Pharmakon |
| PUBCHEM_PATENT_ID | EP0422154A1; EP0422154B1; EP0450757A3; EP0467365A3; EP0477624A1; EP0477625A1; EP0481207A1; EP0506545A3; EP0506545B1; EP0526540A1; EP0526540B1; EP0533280A1; EP0533280B1; EP0567498A1; EP0575508B1; EP0580465A1; EP0591030A2; EP0591030A3; EP0596933A1; EP059930 | IBM Patent Data |
| PUBCHEM_PATENT_ID | EP0665009A1; EP0665009B1; EP0855397A1; EP0973731A1; EP0993829A1; EP1044682A1; EP1047407A1; US5672592; US5756514; US5795877; US5795909; US5804602; US5811547; US5863536; US5880112; US5902817; US5945415; US5962521; US5968915; US6011021; US6025344; US6025345 | IBM Patent Data |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP02575g; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP02575g; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A-1-E | Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic | Eukaryotes | 4 | 0.51 | Binding ≤ 10μM |
| 5HT3B-1-E | Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4 | 0.51 | Binding ≤ 10μM |
| 5HT3C-1-E | Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 24 | 0.46 | Binding ≤ 10μM |
| 5HT3D-1-E | Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 24 | 0.46 | Binding ≤ 10μM |
| 5HT3E-1-E | Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 24 | 0.46 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 3802 | 0.33 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 3802 | 0.33 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3730 | 0.33 | Functional ≤ 10μM |
| Z80334-1-O | NG108-15 (Neuroblastoma-glioma Hybrid Cells) (cluster #1 Of 1), Other | Other | 3 | 0.52 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 1.45 | 0.54 | Binding ≤ 1μM |
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 0.35 | 0.58 | Binding ≤ 1μM |
| 5HT3B_HUMAN | O95264 | Serotonin 3b (5-HT3b) Receptor, Human | 2.1 | 0.53 | Binding ≤ 1μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 0.35 | 0.58 | Binding ≤ 1μM |
| 5HT3C_HUMAN | Q8WXA8 | Serotonin 3c (5-HT3c) Receptor, Human | 2.1 | 0.53 | Binding ≤ 1μM |
| 5HT3D_HUMAN | Q70Z44 | Serotonin 3d (5-HT3d) Receptor, Human | 2.1 | 0.53 | Binding ≤ 1μM |
| 5HT3E_HUMAN | A5X5Y0 | Serotonin 3e (5-HT3e) Receptor, Human | 2.1 | 0.53 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 3801.89396 | 0.33 | Binding ≤ 10μM |
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 0.35 | 0.58 | Binding ≤ 10μM |
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 1.45 | 0.54 | Binding ≤ 10μM |
| 5HT3B_HUMAN | O95264 | Serotonin 3b (5-HT3b) Receptor, Human | 2.1 | 0.53 | Binding ≤ 10μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 0.35 | 0.58 | Binding ≤ 10μM |
| 5HT3C_HUMAN | Q8WXA8 | Serotonin 3c (5-HT3c) Receptor, Human | 2.1 | 0.53 | Binding ≤ 10μM |
| 5HT3D_HUMAN | Q70Z44 | Serotonin 3d (5-HT3d) Receptor, Human | 2.1 | 0.53 | Binding ≤ 10μM |
| 5HT3E_HUMAN | A5X5Y0 | Serotonin 3e (5-HT3e) Receptor, Human | 2.1 | 0.53 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 3730 | 0.33 | Functional ≤ 10μM |
| Z80334 | Z80334 | NG108-15 (Neuroblastoma-glioma Hybrid Cells) | 2.8 | 0.52 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Ligand-gated ion channel transport | |
| Voltage gated Potassium channels |
