UCSF

ZINC00000061

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 14 Yes

Other Names:

( inverted question mark)-Baclofen

(+)-Baclofen hydrochloride; (+)-R-3-(p-Chlorophenyl)-4-aminobutanoic acid hydrochloride; (R)-Baclofen monohydrochloride; Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, hydrochloride, (R)-; Hydrocinnamic acid, beta-(aminomethyl)-p-chloro-, hydrochlor

(+-)-Baclofen

(+-)-Baclofen; 4-Amino-3-(4-chlorophenyl)butyric acid; DL-4-Amino-3-p-chlorophenylbutanoic acid; DL-Baclofen; beta-(4-Chlorophenyl)gaba; beta-(Aminomethyl)-4-chlorobenzenepropanoic acid; beta-(Aminomethyl)-p-chlorohydrocinnamic acid; beta-(p-Chlorophenyl)

(+/-)- beta-(Aminoethyl)-4- chlorobenzenepropanoic acid

(+/-)-BACLOFEN

(+/-)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid

(-)-Baclofen; (R)-(-)-Baclofen; (R)-4-Amino-3-(4-chlorophenyl)butanoic acid; (R)-Baclofen; Benzeneporopanoic acid, (beta-(aminomethyl)-4-chloro-, (betaR)-; Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, (R)-; D-Baclofen; LS-182284; R-(-)-Baclofen

(3R)-4-amino-3-(4-chlorophenyl)butanoic acid

(?)-Baclofen

(R)-(-)-Baclofen

(R)-4-Amino-3-(4-chloro-phenyl)-butyric acid

(R)-4-amino-3-(4-chlorophenyl)butanoic acid

(R)-4-Amino-3-(4-chlorophenyl)butanoicacid

(R)-Baclofen

()-Baclofen

1134-47-0

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

62594-36-9

69308-37-8; Arbaclofen (USAN); D09791

AB00051921

AC-4530

AC1L1DC6

AGI-006

Alphapharm Brand of Baclofen

AMINOCHLOROPHENYLBUTANOICACI

Apo Baclofen

Apo-Baclofen

ApoBaclofen

Apotex Brand of Baclofen

Arbaclofen

Arbaclofen (INN

Arbaclofen (USAN)

Ashbourne Brand of Baclofen

ASTA Medica Brand of Baclofen

Athena Brand of Baclofen

Atrofen

AWD, Baclofen

B 5399

B3343

B5399_SIGMA

Ba 34647

Ba-34,647

BA-34647

Ba34,647

Ba34647

Baclofen (BAN

Baclofen (FDA

Baclofen (JP15/USP/INN)

Baclofen (R,S)

Baclofen Alphapharm Brand

Baclofen Apotex Brand

Baclofen Ashbourne Brand

Baclofen Athena Brand

Baclofen AWD

Baclofen Ciba-Geigy Brand

Baclofen Irex Brand

Baclofen Isis Brand

Baclofen Medtronic Brand

Baclofen Novartis Brand

Baclofen Nu-Pharm Brand

Baclofen Pharmascience Brand

Baclofen [USAN:INN:BAN:JAN]

baclofen; baclofene; baclofeno; baclofenum

Baclofen;Lioresal;4-Amino-3-(4-chlorophenyl)butyri

Baclofen;Lioresal;4-Amino-3-(4-chlorophenyl)butyric acid

Baclofene

Baclofene Irex

Baclofene [INN-French]

Baclofene-Irex

BaclofeneIrex

Baclofeno

Baclofeno [INN-Spanish]

Baclofenum

Baclofenum [INN-Latin]

Baclon

Baclophen

Baclospas

BAN

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-(4-Chlorophenyl)gaba

beta-(Aminomethyl)-4-chlorobenzenepropanoic acid

beta-(Aminomethyl)-p-chlorohydrocinnamic acid

beta-(p-Chlorophenyl)-gamma-aminobutyric acid

Biomol-NT_000251

BPBio1_000012

BPBio1_000750

BRD-A84174873-001-05-2

BRN 2104494

BSPBio_000010

BSPBio_001880

Butanoic acid, 4-amino-3-(4-chlorophenyl)-

C 34647Ba

C10H12ClNO2

CCRIS 3722

CHEBI:2972

CHEMBL701

Chlorophenyl GABA

Ciba 34,647-Ba

Ciba Geigy Brand of Baclofen

CIBA-34,647-BA

Ciba-Geigy Brand of Baclofen

CIBA34,647BA

CID2284

Clofen

D-Baclofen

D001418

D00241

DAP000257

DB00181

DivK1c_000001

DL-4-Amino-3-p-chlorophenylbutanoic acid

DL-Baclofen

DNC014551

EINECS 214-486-9

EU-0100163

FDA

GABA, Chlorophenyl

Gabalon

gamma-Amino-beta-(p-chlorophenyl)butyric acid

Gen Baclofen

Gen-Baclofen

GenBaclofen

Genpharm

HMS1568A12

HMS1920E21

HMS2091M03

HMS500A03

Hydrocinnamic acid, .beta.-(aminomethyl)-p-chloro-

HYDROCINNAMIC ACID, beta-(AMINOMETHYL)-p-CHLORO-

I01-1934

IDI1_000001

INN

Irex Brand of Baclofen

Isis Brand of Baclofen

JAN

KBio1_000001

KBio2_000466

KBio2_003034

KBio2_005602

KBio3_001380

KBioGR_000650

KBioSS_000466

Kemstro

Kemstro (TN)

l-Baclofen

L000002

Lebic

Lioresal

Lioresal (TN)

Lioresal Intrathecal

LS-77134

Medtronic Brand of Baclofen

MFCD00055143

MFCD00078579

MFCD01321057

MLS000028480

MolPort-002-051-370

N/A

NCGC00015156-05

NCGC00015156-12

NCGC00023843-03

NCGC00024579-03

NCGC00024579-04

NCGC00024579-05

NCGC00024579-06

NINDS_000001

Novartis Brand of Baclofen

NSC329137

Nu Baclo

Nu Pharm Brand of Baclofen

Nu-Baclo

Nu-Baclofen

Nu-Pharm Brand of Baclofen

NuBaclo

Oprea1_440627

PCP-GABA

Pharmascience Brand of Baclofen

PMS Baclofen

Pms-Baclofen

PMSBaclofen

Prestwick0_000085

Prestwick1_000085

Prestwick2_000085

Prestwick3_000085

Prestwick_85

R(+)-baclofen hydrochloride

R(+)-Baclofen.Hydrochloride

SMP1_000036

SMR000058294

SPBio_000044

SPBio_001949

SPECTRUM1500135

Spectrum2_000092

Spectrum3_000310

Spectrum4_000245

Spectrum5_000852

Spectrum_000066

ST-7122

STK535284

STOCK2S-30552

STX-209

STX209

UNII-H789N3FKE8

UPCMLD-DP142

UPCMLD-DP142:001

USAN

USAN)

USP)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

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 4.81 -48.33 3 3 0 68 213.664 4

Vendor Notes

Note Type Comments Provided By
MP 208 TCI
MP 220 - 222 °C Fluorochem
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
Target GABA Receptor Selleck Chemicals
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

Activity (Go SEA)

Clustered Target Annotations
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 32 0.75 Binding ≤ 10μM
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.75 Binding ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
GBRB1-3-E GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 330 0.65 Binding ≤ 10μM
GBRB2-4-E GABA Receptor Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 330 0.65 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 330 0.65 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 330 0.65 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 1800 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 50 0.73 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 330 0.65 Binding ≤ 1μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 330 0.65 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 330 0.65 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 30 0.75 Binding ≤ 1μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 140 0.69 Binding ≤ 1μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 15 0.78 Binding ≤ 1μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 140 0.69 Binding ≤ 1μM
GABR2_HUMAN O75899 GABA-B Receptor 2, Human 15 0.78 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 50 0.73 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 330 0.65 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 330 0.65 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 330 0.65 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 30 0.75 Binding ≤ 10μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 15 0.78 Binding ≤ 10μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 140 0.69 Binding ≤ 10μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 140 0.69 Binding ≤ 10μM
GABR2_HUMAN O75899 GABA-B Receptor 2, Human 15 0.78 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 6400 0.52 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 330 0.65 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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 A receptor activation
GABA B receptor activation
Inhibition of voltage gated Ca2+ channels via Gbeta/gamma subunits
Ligand-gated ion channel transport

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )