| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 9th, 2004 | 30 | Yes |
Popular Name: Aripiprazole Aripiprazole
Find On: PubMed — Wikipedia — Google
CAS Numbers: 129722-12-9 , [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-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
aripiprazol; aripiprazole; aripiprazolum
ARIPIPRAZOLE; CPD000466383; SAM001246750
| 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 | ↓ |
| 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 |
| 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 |
| 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_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 7 | 0.38 | Binding ≤ 1μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 0.8 | 0.42 | 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_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 0.8 | 0.42 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 7 | 0.38 | 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 |
| 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 |
