| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 33 | Yes |
Popular Name: Nefazodone Hydrochloride Nefazodone Hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 82752-99-6 , 82752-99-6; 83366-66-9 , 83366-66-9 , [82752-99-6]
1-(3-(4-(3-Chlorophenyl)piperazin-1-yl)propyl)-3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5(4H)-one
1-(3-(4-(3-Chlorpheyl-1-piperazinylpropyl)-3-ethyl-4,5-dihydro-4-(2-phenoxyethyl)-1,2,4-triazol-5-on
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
82752-99-6; D00819; Nefazodone hydrochloride (USAN); Serzone (TN)
83366-66-9; C07256; Nefazodone
83366-66-9; D08257; Nefazodone (INN)
CPD000449297; Nefazodone; SAM001247036
INN); Nefazodone Hydrochloride (FDA
Nefazodona [Spanish];Nefazodonum [Latin]
| 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) | 4.06 | 14.82 | -48.69 | 1 | 7 | 1 | 57 | 471.025 | 10 | ↓ |
| Mid Mid (pH 6-8) | 4.06 | 12.61 | -18.23 | 0 | 7 | 0 | 56 | 470.017 | 10 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 6.98e-02 g/l | DrugBank-withdrawn |
| Purity | 99% | APIChem |
| Therapy | antidepressant | SMDC Iconix |
| Patent Database Links | EP0769297; EP1000944; EP1078637; EP1627639; EP1700616; EP1731142; EP1782813; EP1844769; EP1867641; EP1879027; EP1941878; EP1990639; US2004142904; US2004254182; US2005009870; US2005014786; US2005026946; US2005080087; US2005085475; US2005187267; US200625871 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100675; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100675; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.35 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 570 | 0.26 | Binding ≤ 10μM |
| SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 360 | 0.27 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 360 | 0.27 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 137 | 0.29 | Binding ≤ 10μM |
| Z50466-1-O | Trypanosoma Cruzi (cluster #1 Of 8), Other | Other | 8000 | 0.22 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 360 | 0.27 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 570 | 0.26 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 360 | 0.27 | Binding ≤ 1μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 5.8 | 0.35 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 137 | 0.29 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 200 | 0.28 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 360 | 0.27 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 2380 | 0.24 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 570 | 0.26 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 360 | 0.27 | Binding ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 5.8 | 0.35 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 137 | 0.29 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 200 | 0.28 | Binding ≤ 10μM |
| Z50466 | Z50466 | Trypanosoma Cruzi | 8000 | 0.22 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| G alpha (q) signalling events | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Serotonin receptors |
