| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 14 | Yes |
Popular Name: Baclofen Baclofen
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1134-47-0 , 1334-47-0 , 66514-99-6 , 69308-37-8 , [1134-47-0]
( inverted question mark)-Baclofen
(+/-)- beta-(Aminoethyl)-4- chlorobenzenepropanoic acid
(+/-)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid
(3R)-4-amino-3-(4-chlorophenyl)butanoic acid
(R)-4-Amino-3-(4-chlorophenyl)butanoicacid
(S)-4-amino-3-(4-chlorophenyl)butanoic acid
1134-47-0; Baclofen (JP16/USP/INN); D00241; Kemstro (TN); Lioresal (TN)
1134-47-0; Baclofen (R,S); Prestwick_85
4-Amino-3-(4-chlorophenyl)butanoic acid
4-Amino-3-(4-chlorophenyl)butyric acid
baclofen; baclofene; baclofeno; baclofenum
Baclofen;Lioresal;4-Amino-3-(4-chlorophenyl)butyri
Baclofen;Lioresal;4-Amino-3-(4-chlorophenyl)butyric acid
Benzenepropanoic acid, .beta.-(aminomethyl)-4-chloro-
Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-
Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-(9CI)
Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, (+-)-
beta-(Aminomethyl)-4-chlorobenzenepropanoic acid
beta-(Aminomethyl)-p-chlorohydrocinnamic acid
beta-(p-Chlorophenyl)-gamma-aminobutyric acid
Butanoic acid, 4-amino-3-(4-chlorophenyl)-
DL-4-Amino-3-p-chlorophenylbutanoic acid
gamma-Amino-beta-(p-chlorophenyl)butyric acid
Hydrocinnamic acid, .beta.-(aminomethyl)-p-chloro-
HYDROCINNAMIC ACID, beta-(AMINOMETHYL)-p-CHLORO-
| 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) | -0.42 | 4.85 | -63 | 3 | 3 | 0 | 68 | 213.664 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 192 - 193 °C | Fluorochem |
| MP | 208 | TCI |
| ALOGPS_SOLUBILITY | 7.12e-01 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | >98% | Fluorochem |
| Indications | antispasmodic | KeyOrganics Bioactives |
| Patent Database Links | EP1849462; EP1884243; EP1955693; EP1955710; EP1955711; US2003026850; US2007178155; US2007179123; US2007190043; US2007253994; US2007253997; US2007253998; US2007265343; US2007270449; US2008221161; WO2005019163; WO2005026208; WO2005066122; WO2005092392; WO20 | ChEBI |
| Therapy | GABA-B receptor agonist; antispastic agent; muscle relaxant | SMDC Pharmakon |
| UniProt Database Links | GABR1_HUMAN | ChEBI |
| Warnings | IRRITANT | Matrix Scientific |
| therap | muscle relaxant (skeletal) | MicroSource Spectrum |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA3R-3-E | Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 50 | 0.73 | Binding ≤ 10μM |
| GABR1-1-E | GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 60 | 0.72 | Binding ≤ 10μM |
| GABR1-1-E | GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1770 | 0.58 | Binding ≤ 10μM |
| GABR2-1-E | GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 60 | 0.72 | Binding ≤ 10μM |
| GABR2-1-E | GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1770 | 0.58 | Binding ≤ 10μM |
| Z104301-5-O | GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other | Other | 30 | 0.75 | Binding ≤ 10μM |
| Z50512-6-O | Cavia Porcellus (cluster #6 Of 7), Other | Other | 6400 | 0.52 | Functional ≤ 10μM |
| Z50597-12-O | Rattus Norvegicus (cluster #12 Of 12), Other | Other | 1800 | 0.57 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 50 | 0.73 | Binding ≤ 1μM |
| Z104301 | Z104301 | GABA-A Receptor; Anion Channel | 30 | 0.75 | Binding ≤ 1μM |
| GABR1_RAT | Q9Z0U4 | GABA-B Receptor 1, Rat | 107 | 0.70 | Binding ≤ 1μM |
| GABR1_HUMAN | Q9UBS5 | GABA-B Receptor 1, Human | 35 | 0.75 | Binding ≤ 1μM |
| GABR2_RAT | O88871 | GABA-B Receptor 2, Rat | 107 | 0.70 | Binding ≤ 1μM |
| GABR2_HUMAN | O75899 | GABA-B Receptor 2, Human | 35 | 0.75 | Binding ≤ 1μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 50 | 0.73 | Binding ≤ 10μM |
| Z104301 | Z104301 | GABA-A Receptor; Anion Channel | 30 | 0.75 | Binding ≤ 10μM |
| GABR1_RAT | Q9Z0U4 | GABA-B Receptor 1, Rat | 107 | 0.70 | Binding ≤ 10μM |
| GABR1_HUMAN | Q9UBS5 | GABA-B Receptor 1, Human | 1770 | 0.58 | Binding ≤ 10μM |
| GABR2_RAT | O88871 | GABA-B Receptor 2, Rat | 107 | 0.70 | Binding ≤ 10μM |
| GABR2_HUMAN | O75899 | GABA-B Receptor 2, Human | 1770 | 0.58 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 6400 | 0.52 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 1800 | 0.57 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of G protein gated Potassium channels | |
| Adenosine P1 receptors | |
| Class C/3 (Metabotropic glutamate/pheromone receptors) | |
| G alpha (i) signalling events | |
| GABA B receptor activation | |
| Inhibition of voltage gated Ca2+ channels via Gbeta/gamma subunits |
