UCSF

ZINC02021799

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 22 Yes

Popular Name: Remoxipride Remoxipride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 117591-79-4 , 73220-03-8 , 80125-14-0 , 82935-42-0

Other Names:

(-)-(S)-3-Brom-N-((1-ethyl-2-pyrrolidinyl)methyl)-2,6-dimethoxybenzamid

(-)-(S)-3-Bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2,6-dimethoxybenzamide

(-)-(S)-3-Bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2,6-dimethoxybenzamide monohydrochloride, monohydrate; A 33547.HCl.H2O; Benzamide, 3-bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2,6-dimethoxy-, monohydrochloride, monohydrate, (S)-; C16H23BrN2O3.HCl.H2O; FL

(-)-n-ethyl-2-(3-bromo-2,6-dimethoxybenzamidomethyl)pyrrolidine

(S)-3-Bromo-2,6-dimethoxy-N-((1-ethyl-2-pyrrolidinyl)methyl)benzamide

(S)-3-Bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2,6-dimethoxybenzamide

(S)-3-Bromo-N-((1-ethylpyrrolidin-2-yl)methyl)-2,6-dimethoxybenzamide

pride

117591-79-4 (mono-hydrochloride monohydrate)

117591-79-4; D02683; Remoxipride hydrochloride (USAN)

2-((3-Bromo-2,6-dimethoxybenzamido)methyl)-1-ethylpyrrolidine hydrochloride; 3-Bromo-2,6-dimethoxy-N-(1-ethyl-2-pyrrolidinylmethyl)benzamide hydrochloride; Benzamide, 3-bromo-2,6-dimethoxy-N-(1-ethyl-2-pyrrolidinylmethyl)-, monohydrochloride; LS-25858

3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide

73220-03-8 (mono-hydrochloride)

80125-14-0

A 33547

A-33547

A-33547; FLA-731; A-33547.HCL.H20; FLA-731(-)

A-33547; FLA-731; FLA-731(-)

AB00514647

AC1L1H2R

AC1Q2696

Benzamide, 3-bromo-2,6-dimethoxy-N-((1-ethyl-2-pyrrolidinyl)methyl)-, (S)-

Benzamide, 3-bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2,6-dimethoxy-, (S)-

Biomol-NT_000015

BPBio1_001103

BPBio1_001171

BRD-K54094468-001-01-6

BRD-K54094468-003-03-8

BRN 4323708

BSPBio_001001

CAS-73220-03-8

CHEBI:127616

CHEMBL22242

CID54477

D02682

DAP000312

DB00409

FLA 731

FLA-731

HMS2089L19

INN

INN); Remoxipride HCl (USAN)

LS-25856

MFCD00869705

MFCD01743944

MolPort-003-666-824

NCGC00016921-01

NCGC00024870-01

NCGC00024870-02

NCGC00024870-03

Prestwick0_000971

Prestwick1_000971

Prestwick2_000971

Prestwick3_000971

Remoxiprida

Remoxiprida [INN-Spanish]

Remoxiprida [INN-Spanish];Remoxipride [Usan:Ban:Inn];Remoxipridum [INN-Latin];Romoxipride

Remoxipride (BAN

Remoxipride (USAN)

Remoxipride Hydrochloride

Remoxipride [Usan:Ban:Inn]

Remoxipridum

Remoxipridum [INN-Latin]

Romoxipride

Roxiam

SPBio_002912

Tocris-0916

UNII-0223RD59PE

USAN

USAN); Remoxipride HCl (USAN)

USAN); Remoxipride Hydrochloride (USAN)

Download: MOL2 SDF SMILES Flexibase

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) 2.71 6.61 -41.71 2 5 1 52 372.283 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.27e-01 g/l DrugBank-withdrawn

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1570 0.37 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4603 0.34 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1570 0.37 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1570 0.37 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 55 0.46 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.57 Functional ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 1570 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 873 0.39 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 55 0.46 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 1570 0.37 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1400 0.37 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 873 0.39 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 4603 0.34 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 1570 0.37 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 1570 0.37 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3872 0.34 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 1570 0.37 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 55 0.46 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.20226443 0.57 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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