| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 15 | No |
Popular Name: Riluzole Riluzole
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1744-22-5 , [1744-22-5]
1744-22-5; D00775; Rilutek (TN); Riluzole (JAN/USAN/INN)
2-Amino-6-(trifluoromethoxy)-1,3-benzothiazole
2-Amino-6-(trifluoromethoxy)-1,3-benzothiazole 97%
2-Amino-6-(trifluoromethoxy)-benzothiazole
2-Amino-6-(trifluoromethoxy)benzothiazole
2-Amino-6-(trifluoromethoxy)benzothiazole, 98%
2-Amino-6-(trifluoromethoxy)benzo[d]thiazole
2-amino-6-(trifluoromethoxyl)benzothiazole
2-Amino-6-trifluoro- methoxybenzothiazole
2-amino-6-trifluoromethoxybenzothiazole
2-Benzothiazolamine, 6-(trifluoromethoxy)-
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
6-(Trifluoromethoxy)benzothiazol-2-amine
6-(Trifluoromethoxy)benzo[d]thiazol-2-amine
6-Trifluoromethoxy-benzothiazol-2-ylamine
6-trifluoromethoxybenzothiazole-2-yl-amine
7-Trifluoromethoxy-2-aminobenzothiazole
Amino-2 trifluoromethoxy-6 benzothiazole
Amino-2 trifluoromethoxy-6 benzothiazole [French]
AMINOTRIFLUOROMETHOXYBENZOTHIAZOL
BENZOTHIAZOLE, 2-AMINO-6-TRIFLUOROMETHOXY-
CPD000449311; Riluzole; SAM001246997
PK-26124, RP-54274, Rilutek, Riluzole
Prestwick_644; Riluzole hydrochloride
| 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) | 2.92 | 2.99 | -5.52 | 2 | 3 | 0 | 48 | 234.202 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Anticonvulsant, antiepileptic agent | ZereneX Building Blocks |
| MP | 114 - 116 | Enamine Building Blocks |
| Melting_Point | 114-118? | Alfa-Aesar |
| MP | 114...116 | Enamine Building Blocks |
| MP | 116-118° | Oakwood Chemical |
| MP | 119° | Matrix Scientific |
| ALOGPS_SOLUBILITY | 3.95e-02 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | Matrix Scientific |
| biological_use | Anticonvulsant, antiepileptic agent | IBScreen Bioactives IBScreen Bioactives |
| therap | anticonvulsant, glutamate release inhibitor, anti-ALS | MicroSource Spectrum |
| Therapy | Glutamate release inhibitor; anticonvulsant | SMDC Iconix |
| mechanism | Glutamate transporter activation | IBScreen Bioactives |
| mechanism | High-voltage calcium channel blockade | IBScreen Bioactives |
| Indications | motor neuron disease | KeyOrganics Bioactives |
| mechanism | N-methyl-D-aspartate (NMDA)/glutamate receptor antagonism | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100955; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | not available | PDSP via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100955; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Target | Sodium Channel | Selleck Chemicals |
| mechanism | Sodium channel blockade | IBScreen Bioactives ZereneX Building Blocks IBScreen Bioactives |
| Warnings | TOXIC | Matrix Scientific |
| biological_use | Used in treatment of amyotrophic lateral sclerosis | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PTR1-1-E | Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4000 | 0.50 | Binding ≤ 10μM |
| P97706-1-E | Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4000 | 0.50 | Functional ≤ 10μM |
| SCN2A-2-E | Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 3), Eukaryotic | Eukaryotes | 2200 | 0.53 | Functional ≤ 10μM |
| SCN5A-1-E | Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4000 | 0.50 | Functional ≤ 10μM |
| Z50425-17-O | Plasmodium Falciparum (cluster #17 Of 22), Other | Other | 7943 | 0.48 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PTR1_LEIMA | Q01782 | Pteridine Reductase 1, Leima | 4000 | 0.50 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 7943.28235 | 0.48 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 0.1 | 0.93 | Functional ≤ 10μM |
| SCN2A_HUMAN | Q99250 | Sodium Channel Protein Type II Alpha Subunit, Human | 2200 | 0.53 | Functional ≤ 10μM |
| SCN2A_RAT | P04775 | Sodium Channel Protein Type II Alpha Subunit, Rat | 4730 | 0.50 | Functional ≤ 10μM |
| SCN5A_RAT | P15389 | Sodium Channel Protein Type V Alpha Subunit, Rat | 4000 | 0.50 | Functional ≤ 10μM |
| P97706_RAT | P97706 | Sodium Channel Protein Type VI Alpha Subunit, Rat | 4000 | 0.50 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Interaction between L1 and Ankyrins |
