| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2008 | 10 | No |
Popular Name: Phenelzine sulfate Phenelzine sulfate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 156-51-4 , 156-51-4, 51-71-8 [phenel , 156-51-4, 51-71-8 [phenelzine] , 51-71-8 , 5470-36-0 , N/A , [51-71-8] , [5470-36-0]
1-(2-phenylethyl)hydrazine dihydrochloride
1-(2-phenylethyl)hydrazine hydrochloride
156-51-4; C07431; Phenelzine sulfate
156-51-4; CPD001496977; Phenelzine; SAM002589985
156-51-4; D00505; Nardil (TN); Phenelzine sulfate (USP)
156-51-4; Phenelzine sulfate; Prestwick_595
4-15-00-01269 (Beilstein Handbook Reference)
51-71-8; D08349; Phenelzine (BAN)
CPD000058500; PHENELZINE SULFATE SALT
CPD001496977; Phenelzine; SAM002589985
Phenethyl-hydrazine hydrochloride
phenethyl-hydrazinehydrochloride
| 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) | 0.45 | 2.59 | -41.74 | 4 | 2 | 1 | 40 | 137.206 | 3 | ↓ |
| Hi High (pH 8-9.5) | 0.45 | 2.79 | -3.22 | 3 | 2 | 0 | 38 | 136.198 | 3 | ↓ |
| Mid Mid (pH 6-8) | 0.45 | 3.3 | -39.84 | 4 | 2 | 1 | 43 | 137.206 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.11e+01 g/l | DrugBank-approved |
| BP | 74° | Matrix Scientific |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Matrix Scientific |
| Therapy | antidepressant | SMDC Iconix |
| Warnings | IRRITANT | Matrix Scientific |
| Warnings | Irritant/Refrigerate | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : P-7767; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE TO OFF-WHITE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: P-7767; SUPPLIER_COMMENTS: WHITE TO OFF-WHITE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOC3-1-E | Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic | Eukaryotes | 20 | 1.08 | Binding ≤ 10μM |
| AOFA-1-E | Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic | Eukaryotes | 30 | 1.05 | Binding ≤ 10μM |
| AOFB-1-E | Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic | Eukaryotes | 76 | 1.00 | Binding ≤ 10μM |
| CP2C8-2-E | Cytochrome P450 2C8 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1200 | 0.83 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOC3_HUMAN | Q16853 | Amine Oxidase, Copper Containing, Human | 19.9526231 | 1.08 | Binding ≤ 1μM |
| AOFA_RAT | P21396 | Monoamine Oxidase A, Rat | 30 | 1.05 | Binding ≤ 1μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 76.3 | 1.00 | Binding ≤ 1μM |
| AOC3_HUMAN | Q16853 | Amine Oxidase, Copper Containing, Human | 19.9526231 | 1.08 | Binding ≤ 10μM |
| AOFA_RAT | P21396 | Monoamine Oxidase A, Rat | 30 | 1.05 | Binding ≤ 10μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 76.3 | 1.00 | Binding ≤ 10μM |
| CP2C8_HUMAN | P10632 | Cytochrome P450 2C8, Human | 1200 | 0.83 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.