UCSF

ZINC01851149

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 30 Yes

CAS Numbers: 129722-12-9 , [129722-12-9]

Other Names:

prazole

129722-12-9

129722-12-9; Abilify (TN); Aripiprazole (JAN/USAN/INN); D01164

2(1H)-Quinolinone, 7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-

2(1h)-quinolinone, 7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-; 7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2(1H)-quinolinone; 7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydrocarbostyril; 7-(4-(4-(2,3-D

2(1H)-Quinolinone, 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-

24-29-3

7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2(1H)-quinolinone

7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydrocarbostyril

7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butyloxy)-3,4-dihydro-2(1H)-quinolinone

7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydrocarbostyril

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinol in-2-one

7-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinolin-2-one

7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one

7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one

Abilify

Abilify (TN)

Abilify Discmelt

Abilify OD

Abilify; Abilitat

Abilify;Abilitat;Aripiprazole

Abilitat

AC-1554

AC1L1TXZ

AC1Q3T38

ALKS-9070

ALKS-9072

aripiprazol

aripiprazol; aripiprazole; aripiprazolum

Aripiprazole (Abilify)

Aripiprazole (BAN

Aripiprazole (JAN/USAN/INN)

Aripiprazole Depot

Aripiprazole [USAN]

Aripiprazole; aripiprazole

ARIPIPRAZOLE; CPD000466383; SAM001246750

aripiprazolum

Aripirazole

Arpizol

Asprito|

Bio-0004

BMS-337039

Bristol-Myers Squibb brand of aripiprazole

C094645

C12564

C23H27Cl2N3O2

CHEBI:31236

CHEMBL1112

CID60795

CPD000466383

CPD000466383; ARIPIPRAZOLE

D01164

DAP000076

DB01238

Discmelt

FDA

FT-0082572

HMS2051I18

HMS2089M20

HMS2093F22

HSDB 7320

INN

KS-1030

L001339

LS-142666

MFCD00892072

MLS000759517

MLS001165779

MLS001195621

MLS001424078

MolPort-002-885-808

MolPort-003-844-657

N/A

NA

NCGC00159510-02

NCGC00159510-03

Opc 14597

OPC 31

OPC-14597

OPC-14597; OPC-31

OPC-31

Otsuka brand of aripiprazole

Pripiprazole

QA-2916

S06-0010

SAM001246750

SMR000466383

STK625160

TL8000707

TL80090184

UNII-82VFR53I78

USAN)

||OPC 14597

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) 5.08 12.3 -47.54 2 5 1 46 449.402 7
Mid Mid (pH 6-8) 5.08 10.09 -10.53 1 5 0 45 448.394 7

Vendor Notes

Note Type Comments Provided By
mechanism . ZereneX Building Blocks
MP 139° Matrix Scientific
Target 5-HT Receptor Selleck Chemicals
ALOGPS_SOLUBILITY 7.77e-03 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95+% Matrix Scientific
biological_use Antipsychotic agent IBScreen Bioactives
Therapy antipsychotic, 5HT2A antagonist SMDC Pharmakon
Patent Database Links EP1547650; EP1566174; EP1627639; EP1686117; EP1686126; EP1688137; EP1690858; EP1723957; EP1749525; EP1808164; EP1808165; EP1837331; EP1845088; EP1879027; EP1880714; EP1927357; EP1946777; EP1987844; US2004142904; US2005009870; US2005014786; US2005080087; U ChEBI
Warnings IRRITANT Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP06795a NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP06795a NIH Clinical Collection via PubChem
Indications schizophrenia, bipolar disorder, antidepressant, antipsychotic KeyOrganics Bioactives
mechanism Shows presynaptic dopamine autoreceptor agonist activity and postsynaptic dopamine D2-receptor antagonist activity IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.38 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.37 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 22 0.36 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 574 0.29 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1960 0.27 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 168 0.32 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 631 0.29 Binding ≤ 10μM
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 780 0.29 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 98 0.33 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 0.8 0.42 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.8 0.42 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.8 0.41 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 3.3 0.40 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 168 0.32 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1000 0.28 Binding ≤ 1μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 780 0.29 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 10.3 0.37 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.4 0.44 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.8 0.42 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 7 0.38 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 22 0.36 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 574 0.29 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 14 0.37 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 98 0.33 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 0.8 0.42 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.8 0.42 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.8 0.41 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 3.3 0.40 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 168 0.32 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1000 0.28 Binding ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 780 0.29 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.4 0.44 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 10.3 0.37 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 7 0.38 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.8 0.42 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 22 0.36 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 574 0.29 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 14 0.37 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 98 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Serotonin receptors
Voltage gated Potassium channels

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