| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 21 | Yes |
Popular Name: Phentolamine Phentolamine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 249607-96-3 , 50-60-2 , 65-28-1 , 73-05-2 , 73-05-2, 50-60-2 , 73-05-2, 50-60-2 [phentolamine] , [50-60-2] , [65-28-1]
2-((N-(m-Hydroxyphenyl)-p-toluidino)methyl)-2-imidazoline
2-(m-Hydroxy-N-p-tolylanilinomethyl)-2-imidazoline
2-(N'-p-Tolyl-N'-m-hydroxyphenylaminomethyl)-2-imidazoline
2-(N-(m-Hydroxyphenyl)-p-toluidinomethyl)imidazoline
2-(N-(m-hydroxyphenyl)-p-toluidinomethyl)imidazoline; Phentolamine mesylate
2-Imidazoline, 2-((N-(m-hydroxyphenyl)-p-toluidino)methyl)-
2-[N-(3-Hydroxyphenyl)-p-toluidinomethyl]-2-imidazolidine
3-(((4,5-Dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol
3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol
3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol; acetic acid
3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol
5-25-09-00365 (Beilstein Handbook Reference)
50-60-2; D08362; Phentolamine (INN)
65-28-1; D00509; Phentolamine mesilate (JAN/INN); Phentolamine mesylate (USP); Regitine (TN)
73-05-2; Phentolamine hydrochloride; Prestwick_386
fentolamina; phentolamine; phentolaminum
INN); Phentolamine Mesilate (INN
JAN); Phentolamine Mesylate (FDA
Phenol, 3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(4-methylphenyl)amino)-
Phenol, 3-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-
Phenol, m-(N-(2-imidazolin-2-ylmethyl)-p-toluidino)-
Phentolamine Methanesulphonate
Phentolamine, Methyl Sulfonate
USP); Phentolamine Hydrochloride (MI
USP); Phentolamine Mesilate (INN
| 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) | 3.25 | 5.61 | -31.02 | 3 | 4 | 1 | 49 | 282.367 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.72e-01 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 99% | APIChem |
| UniProt Database Links | ADA2A_HUMAN; ADA2B_HUMAN; OAR1_LOCMI; OAR1_LYMST; OAR2_LYMST; OAR_DROME | ChEBI |
| Target | adrenergic receptor | Selleck Chemicals |
| therap | antihypertensive | MicroSource Spectrum |
| Therapy | ATP-sensitive K+ channel blocker; alpha adrenoceptor antagonist | SMDC Iconix |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A-3-E | Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic | Eukaryotes | 90 | 0.47 | Binding ≤ 10μM |
| ADA1B-1-E | Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 47 | 0.49 | Binding ≤ 10μM |
| ADA1D-1-E | Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 19 | 0.51 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 2 | 0.58 | Binding ≤ 10μM |
| ADA2B-3-E | Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 90 | 0.47 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 90 | 0.47 | Binding ≤ 10μM |
| NISCH-2-E | Nischarin (cluster #2 Of 4), Eukaryotic | Eukaryotes | 11 | 0.53 | Binding ≤ 10μM |
| SCN1A-1-E | Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8400 | 0.34 | Binding ≤ 10μM |
| SCN2A-1-E | Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8400 | 0.34 | Binding ≤ 10μM |
| SCN3A-1-E | Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8400 | 0.34 | Binding ≤ 10μM |
| SCN8A-1-E | Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8400 | 0.34 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 90 | 0.47 | Binding ≤ 10μM |
| Z50425-7-O | Plasmodium Falciparum (cluster #7 Of 22), Other | Other | 10000 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 10 | 0.53 | Binding ≤ 1μM |
| ADA1A_BOVIN | P18130 | Alpha-1a Adrenergic Receptor, Bovin | 6.8 | 0.54 | Binding ≤ 1μM |
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 90 | 0.47 | Binding ≤ 1μM |
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 4.12 | 0.56 | Binding ≤ 1μM |
| ADA1B_MESAU | P18841 | Alpha-1b Adrenergic Receptor, Mesau | 220 | 0.44 | Binding ≤ 1μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 47.4 | 0.49 | Binding ≤ 1μM |
| ADA1B_RAT | P15823 | Alpha-1b Adrenergic Receptor, Rat | 90 | 0.47 | Binding ≤ 1μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 19.4 | 0.51 | Binding ≤ 1μM |
| ADA1D_RAT | P23944 | Alpha-1d Adrenergic Receptor, Rat | 45 | 0.49 | Binding ≤ 1μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 1.4 | 0.59 | Binding ≤ 1μM |
| ADA2A_BOVIN | Q28838 | Alpha-2a Adrenergic Receptor, Bovin | 0.93 | 0.60 | Binding ≤ 1μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 1.7 | 0.58 | Binding ≤ 1μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 1.4 | 0.59 | Binding ≤ 1μM |
| ADA2B_HUMAN | P18089 | Alpha-2b Adrenergic Receptor, Human | 48 | 0.49 | Binding ≤ 1μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 1.4 | 0.59 | Binding ≤ 1μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 5 | 0.55 | Binding ≤ 1μM |
| NISCH_HUMAN | Q9Y2I1 | Nischarin, Human | 11.4 | 0.53 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 10 | 0.53 | Binding ≤ 10μM |
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 90 | 0.47 | Binding ≤ 10μM |
| ADA1A_BOVIN | P18130 | Alpha-1a Adrenergic Receptor, Bovin | 6.8 | 0.54 | Binding ≤ 10μM |
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 4.12 | 0.56 | Binding ≤ 10μM |
| ADA1B_MESAU | P18841 | Alpha-1b Adrenergic Receptor, Mesau | 220 | 0.44 | Binding ≤ 10μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 47.4 | 0.49 | Binding ≤ 10μM |
| ADA1B_RAT | P15823 | Alpha-1b Adrenergic Receptor, Rat | 90 | 0.47 | Binding ≤ 10μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 19.4 | 0.51 | Binding ≤ 10μM |
| ADA1D_RAT | P23944 | Alpha-1d Adrenergic Receptor, Rat | 45 | 0.49 | Binding ≤ 10μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 1.4 | 0.59 | Binding ≤ 10μM |
| ADA2A_BOVIN | Q28838 | Alpha-2a Adrenergic Receptor, Bovin | 0.93 | 0.60 | Binding ≤ 10μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 1.7 | 0.58 | Binding ≤ 10μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 1.4 | 0.59 | Binding ≤ 10μM |
| ADA2B_HUMAN | P18089 | Alpha-2b Adrenergic Receptor, Human | 48 | 0.49 | Binding ≤ 10μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 1.4 | 0.59 | Binding ≤ 10μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 5 | 0.55 | Binding ≤ 10μM |
| NISCH_HUMAN | Q9Y2I1 | Nischarin, Human | 11.4 | 0.53 | Binding ≤ 10μM |
| SCN1A_HUMAN | P35498 | Sodium Channel Protein Type I Alpha Subunit, Human | 8400 | 0.34 | Binding ≤ 10μM |
| SCN2A_HUMAN | Q99250 | Sodium Channel Protein Type II Alpha Subunit, Human | 8400 | 0.34 | Binding ≤ 10μM |
| SCN3A_HUMAN | Q9NY46 | Sodium Channel Protein Type III Alpha Subunit, Human | 8400 | 0.34 | Binding ≤ 10μM |
| SCN8A_HUMAN | Q9UQD0 | Sodium Channel Protein Type VIII Alpha Subunit, Human | 8400 | 0.34 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.33 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| G alpha (12/13) signalling events | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (z) signalling events | |
| Interaction between L1 and Ankyrins |
No pre-computed analogs available. Try a structural similarity search.