UCSF

ZINC19796080

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2008 28 Yes

Popular Name: Droperidol Droperidol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 548-73-2 , 8067-59-2 , [548-73-2]

Other Names:

peridol

1-(1-(3-(p-Fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone

1-(1-(3-(p-fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone; 1-(1-(4-(p-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone

1-(1-(3-(p-Fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone; 1-(1-(4-(p-Fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone; 2-Benzimidazolinone, 1-(1-(3-(p-fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)

1-(1-(4-(4-Fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridinyl)-1,3-dihydro-2H-benzimidazol-2-one

1-(1-(4-(p-Fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone

1-1-[3-(p-Fluorobenzoyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl-2-benzimidazolinone

1-[1-[3-(p-Fluorobenzoyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl]-2-benzimidazolinone

1-[1-[4-(p-F

1-[1-[4-(p-Fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridyl]-2-benzimidazolinone

1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

2-Benzimidazolinone, 1-(1-(3-(p-fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-

2-Benzimidazolinone, 1-[1-[3-(p-fluorobenz

2-Benzimidazolinone, 1-[1-[3-(p-fluorobenzoyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl]-

2H-Benzimidazol-2-one, 1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridinyl)-1,3-dihydro-

2H-Benzimidazol-2-one, 1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-

2H-Bnzimidazol-2-one, 1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridinyl)-1,3-dihydro-, mixt. with N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide 2-hydroxy-1,2,3-propanetricarboxylate (1:1); C22H22FN3O2.C22H28N2O.C6H8O7; Droperid

3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

5-24-02-00388 (Beilstein Handbook Reference)

548-73-2

548-73-2; D00308; Droleptan (TN); Droperidol (JP16/USP/INN); Inapsine (TN)

548-73-2; Droperidol; Prestwick_705

8067-59-2; D03852; Droperidol - fentanyl citrate mixt; Innovar (TN)

AC-3537

AC1L1FBQ

BPBio1_000505

BRD-K97158071-001-05-8

BRN 0579168

BSPBio_000459

BSPBio_003132

C22H22FN3O2

CAS-548-73-2

CCRIS 9070

CHEBI:252751

CHEBI:4717

CHEMBL1108

CID3168

component of Innovar

CPD000058855

CPD000058855; DROPERIDOL

CPD000058855; DROPERIDOL; SAM001247013

D00308

D004329

D1414_SIGMA

DAP000412

DB00450

Dehidrobenzperidol

Dehydrobenzoperidol

Dehydrobenzperidol

Deidrobenzperidolo

DHBP

Dihidrobenzperidol

DivK1c_000103

Dridol

Droleptan

Droleptan (TN)

Droperidol (BAN

Droperidol (JP15/USP/INN)

Droperidol [USAN:INN:BAN:JAN]

droperidol; droperidolum

Droperidolo

Droperidolo [DCIT]

Droperidolum

Droperidolum [INN-Latin]

EINECS 208-957-8

FDA

Halkan

HMS1569G21

HMS1921B03

HMS2051L06

HMS2092O16

HMS500F05

HS-0065

HSDB 3320

I14-2728

IDI1_000103

Ina.psi.n

Ina.psi.ne

Inappin

Inapsin

Inapsine

INAPSINE (TN)

INN

Innovan

Innovar

Innovar-Vet

Ino.psi.n

Inopsin

Inoval

JAN

Janssen Brand of Droperidol

KBio1_000103

KBio2_001700

KBio2_004268

KBio2_006836

KBio3_002352

KBioGR_000674

KBioSS_001700

Kern Brand of Droperidol

L001006

Leptanal

Leptofen

LS-33253

luorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridyl]-2-benzimidazolinone

McN-JR 4749

McN-JR-4749

McN-JR-4749; R-4749

MFCD00083290

MLS000028671

MLS000758203

MLS001148120

MLS002153445

N/A

NCGC00016504-01

NCGC00016504-02

NCGC00094884-01

NCGC00094884-02

NINDS_000103

NSC 169874

NSC169874

oyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl]-

Prestwick0_000360

Prestwick1_000360

Prestwick2_000360

Prestwick3_000360

Prestwick_705

Properidol

R 4749

R-4749

R4749

SAM001247013

Sintodril

Sintosian

SMR000058855

SPBio_001372

SPBio_002380

SPECTRUM1501002

Spectrum2_001386

Spectrum3_001426

Spectrum4_000407

Spectrum5_001305

Spectrum_001220

Taylor Brand of Droperidol

Thalamanol

Thalamonal

UNII-O9U0F09D5X

USAN

USP)

Vetkalm

WLN: T56 BMVNJ D3- DT6N CUTJ A3VR DF

ZINC19796080

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) 3.40 9.39 -17.93 1 5 0 58 379.435 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.66e-02 g/l DrugBank-approved
Indications anesthetic, antiemetic, antipsychotic KeyOrganics Bioactives
Target Dopamine Receptor Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101276 NIH Clinical Collection via PubChem
Therapy neuroleptic SMDC Iconix
Target Others Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101276 NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 7490 0.26 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 32 0.37 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 32.3593657 0.37 Binding ≤ 1μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 740 0.31 Binding ≤ 1μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 740 0.31 Binding ≤ 1μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 740 0.31 Binding ≤ 1μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 740 0.31 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 32.3593657 0.37 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 740 0.31 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 740 0.31 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 740 0.31 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 740 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 32.2 0.37 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3162.27766 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins
Voltage gated Potassium channels

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

No pre-computed analogs available. Try a structural similarity search.