| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 28 | No |
Popular Name: Buspirone hydrochloride Buspirone hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 204395-49-3 , 33386-08-2 , 33386-08-2, 36505-84-7 [buspirone] , 33386-08-2; 36505-84-7 , 36505-84-7 , [33386-08-2] , [36505-84-7]
33386-08-2; Buspar (TN); Buspirone hydrochloride (USP); D00702
33386-08-2; Buspirone hydrochloride; Prestwick_711
36505-84-7; Buspirone (INN); D07593; Gen-Buspirone (TN)
8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione
8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione; Buspirone
8-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)-8-azaspiro[4.5]decane-7,9-dione
8-Azaspiro(4,5)decane-7,9-dione, 8-(4-(4-(2-pyrimidinyl)piperizinyl)butyl)-
8-Azaspiro(4.5)decane-7,9-dione, 8-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-
8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-
8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
8-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-8-azaspiro[4.5]decane-7,9-dione
8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione hydrochloride
Buspar; Buspirone hydrochloride; CPD000058186; SAM002264597
Buspar; CPD000058186; SAM002264597
Buspirona [INN-Spanish];Buspironum [INN-Latin]
buspirona; buspirone; buspironum
INN); Buspirone Hydrochloride (FDA
N-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-1-cyclopentanediacetamide
N-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione hydrochloride
| 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) | 1.75 | 12.45 | -41.93 | 1 | 7 | 1 | 71 | 386.52 | 6 | ↓ |
| Mid Mid (pH 6-8) | 1.75 | 10.24 | -12.76 | 0 | 7 | 0 | 70 | 385.512 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 184 - 186 | Enamine Building Blocks |
| MP | 184...186 | Enamine Building Blocks |
| Target | 5-HT Receptor | Selleck Chemicals |
| Therapy | 5-HT1A Serotonin receptor agonist; non-benzodiazepine anxiolytic | SMDC Iconix |
| ALOGPS_SOLUBILITY | 5.88e-01 g/l | DrugBank-approved |
| therap | 5HT1a receptor agonist, anxiolytic | MicroSource Spectrum |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Indications | depression, anxiety disorder | KeyOrganics Bioactives |
| Patent Database Links | EP1078637; EP1600156; EP1666040; EP1683517; EP1731142; EP1834638; EP1867641; US2004142904; US2004254182; US2005009870; US2005014786; US2005020585; US2005026963; US2005065340; US2005069596; US2005080087; US2005085514; US2005153986; US2005187267; US20052400 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : B-1740; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: B-1740; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-4-E | Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic | Eukaryotes | 9 | 0.40 | Binding ≤ 10μM |
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 17 | 0.39 | Binding ≤ 10μM |
| 5HT1D-1-E | Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 95 | 0.35 | Binding ≤ 10μM |
| 5HT1F-1-E | Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 95 | 0.35 | Binding ≤ 10μM |
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 178 | 0.34 | Binding ≤ 10μM |
| 5HT2B-2-E | Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1250 | 0.30 | Binding ≤ 10μM |
| 5HT2C-2-E | Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 2270 | 0.28 | Binding ≤ 10μM |
| ADA1A-2-E | Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1320 | 0.29 | Binding ≤ 10μM |
| ADA1B-1-E | Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1320 | 0.29 | Binding ≤ 10μM |
| ADA1D-1-E | Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1320 | 0.29 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 10000 | 0.25 | Binding ≤ 10μM |
| ADA2B-2-E | Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 10000 | 0.25 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 10000 | 0.25 | Binding ≤ 10μM |
| DRD1-2-E | Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 6100 | 0.26 | Binding ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 660 | 0.31 | Binding ≤ 10μM |
| DRD4-4-E | Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic | Eukaryotes | 120 | 0.35 | Binding ≤ 10μM |
| DRD5-1-E | Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 120 | 0.35 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 3981 | 0.27 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 48 | 0.37 | Binding ≤ 10μM |
| 5HT1A-2-E | Serotonin 1a (5-HT1a) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 10 | 0.40 | Functional ≤ 10μM |
| DRD2-16-E | Dopamine D2 Receptor (cluster #16 Of 24), Eukaryotic | Eukaryotes | 852 | 0.30 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 4160 | 0.27 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 138 | 0.34 | Binding ≤ 1μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 120 | 0.35 | Binding ≤ 1μM |
| DRD2_BOVIN | P20288 | Dopamine D2 Receptor, Bovin | 44 | 0.37 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 119 | 0.35 | Binding ≤ 1μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 1000 | 0.30 | Binding ≤ 1μM |
| DRD3_RAT | P19020 | Dopamine D3 Receptor, Rat | 120 | 0.35 | Binding ≤ 1μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 660 | 0.31 | Binding ≤ 1μM |
| DRD4_RAT | P30729 | Dopamine D4 Receptor, Rat | 120 | 0.35 | Binding ≤ 1μM |
| DRD5_RAT | P25115 | Dopamine D5 Receptor, Rat | 120 | 0.35 | Binding ≤ 1μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 95 | 0.35 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 15 | 0.39 | Binding ≤ 1μM |
| 5HT1B_RAT | P28564 | Serotonin 1b (5-HT1b) Receptor, Rat | 95 | 0.35 | Binding ≤ 1μM |
| 5HT1D_RAT | P28565 | Serotonin 1d (5-HT1d) Receptor, Rat | 95 | 0.35 | Binding ≤ 1μM |
| 5HT1F_RAT | P30940 | Serotonin 1f (5-HT1f) Receptor, Rat | 95 | 0.35 | Binding ≤ 1μM |
| 5HT2A_BOVIN | Q75Z89 | Serotonin 2a (5-HT2a) Receptor, Bovin | 178 | 0.34 | Binding ≤ 1μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 740 | 0.31 | Binding ≤ 1μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 851 | 0.30 | Binding ≤ 1μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 740 | 0.31 | Binding ≤ 1μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 740 | 0.31 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 263 | 0.33 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 48 | 0.37 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 138 | 0.34 | Binding ≤ 10μM |
| ADA1A_BOVIN | P18130 | Alpha-1a Adrenergic Receptor, Bovin | 1320 | 0.29 | Binding ≤ 10μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 1320 | 0.29 | Binding ≤ 10μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 1320 | 0.29 | Binding ≤ 10μM |
| ADA2A_BOVIN | Q28838 | Alpha-2a Adrenergic Receptor, Bovin | 10000 | 0.25 | Binding ≤ 10μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 10000 | 0.25 | Binding ≤ 10μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 10000 | 0.25 | Binding ≤ 10μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 10000 | 0.25 | Binding ≤ 10μM |
| DRD1_BOVIN | Q95136 | Dopamine D1 Receptor, Bovin | 6100 | 0.26 | Binding ≤ 10μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 120 | 0.35 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 119 | 0.35 | Binding ≤ 10μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 1000 | 0.30 | Binding ≤ 10μM |
| DRD2_BOVIN | P20288 | Dopamine D2 Receptor, Bovin | 4000 | 0.27 | Binding ≤ 10μM |
| DRD3_RAT | P19020 | Dopamine D3 Receptor, Rat | 120 | 0.35 | Binding ≤ 10μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 660 | 0.31 | Binding ≤ 10μM |
| DRD4_RAT | P30729 | Dopamine D4 Receptor, Rat | 120 | 0.35 | Binding ≤ 10μM |
| DRD5_RAT | P25115 | Dopamine D5 Receptor, Rat | 120 | 0.35 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 3981.07171 | 0.27 | Binding ≤ 10μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 95 | 0.35 | Binding ≤ 10μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 15 | 0.39 | Binding ≤ 10μM |
| 5HT1B_RAT | P28564 | Serotonin 1b (5-HT1b) Receptor, Rat | 95 | 0.35 | Binding ≤ 10μM |
| 5HT1D_RAT | P28565 | Serotonin 1d (5-HT1d) Receptor, Rat | 95 | 0.35 | Binding ≤ 10μM |
| 5HT1F_RAT | P30940 | Serotonin 1f (5-HT1f) Receptor, Rat | 95 | 0.35 | Binding ≤ 10μM |
| 5HT2A_BOVIN | Q75Z89 | Serotonin 2a (5-HT2a) Receptor, Bovin | 10000 | 0.25 | Binding ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 851 | 0.30 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 740 | 0.31 | Binding ≤ 10μM |
| 5HT2B_HUMAN | P41595 | Serotonin 2b (5-HT2b) Receptor, Human | 10000 | 0.25 | Binding ≤ 10μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 740 | 0.31 | Binding ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 10000 | 0.25 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 740 | 0.31 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 263 | 0.33 | Binding ≤ 10μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 48 | 0.37 | Binding ≤ 10μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 10 | 0.40 | Functional ≤ 10μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 41 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| Dopamine receptors | |
| G alpha (12/13) signalling events | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (s) signalling events | |
| G alpha (z) signalling events | |
| Serotonin receptors | |
| Voltage gated Potassium channels |
No pre-computed analogs available. Try a structural similarity search.