| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 19 | Yes |
Popular Name: Atenolol Atenolol
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 1309283-20-2 , 29122-68-7 , 29122-68-7; 60966-51-0 , 56715-13-0 , 60966-51-0 , 93379-54-5 , [29122-68-7] , [93379-54-5]
( inverted question mark)-Atenolol
(+)-4-[2-HYDROXY-3-[(1-METHYLETHYL)-AMINO]PROPOXY]BENZENEACETAMIDE
(+-)-4-(2-Hydroxy-3-isopropylaminopropoxy)phenylacetamide
(+/-)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide
(1)-2-(4-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
(S)-Atenolol; 93379-54-5; D01471; Esatenolol (JAN/INN)
[(1-methylethyl)amino]propoxy]-
1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol
2-(4-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
2-(4-(2-Hydroxy-3-isopropylaminopropoxy)phenyl)acetamid
2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide
2-(4-{[(2S)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)acetamide
2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
2-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-acetamide
2-[4-(2-Hydroxy-3-Isopropylaminopropoxy)Phenyl]Acetamide
2-[4-({2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]acetamide
2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
2-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-phenyl}acetamide
2-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}acetamide
2-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide
29122-68-7; ATENOLOL; CPD000036768; SAM002564193
4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide
4-[2 -Hydroxy-3 -(isopropylamino)-propoxy]phenylacetamide
4-[2'-Hydroxy-3'-(isopropylamino)propoxy]phenylacetamide
Acetamide, 2-(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)-
Acetamide,2-(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)
Atenolol; CPD000036768; SAM002564193
Benzeneacetamide, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-
BENZENEACETAMIDE, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-, (+-)-
benzeneacetamide, 4-[2'-hydroxy-3
benzeneacetamide, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-
| 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) | 0.72 | 0.62 | -46.24 | 5 | 5 | 1 | 89 | 267.349 | 8 | ↓ |
| Hi High (pH 8-9.5) | 0.72 | -0.56 | -12.49 | 4 | 5 | 0 | 85 | 266.341 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mechanism | Beta-Adrenergic blocker | ZereneX Building Blocks |
| MP | 148 - 152 | Enamine Building Blocks |
| MP | 148...152 | Enamine Building Blocks |
| MP | 154 | TCI |
| ALOGPS_SOLUBILITY | 4.29e-01 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Indications | antihypertensive | KeyOrganics Bioactives |
| biological_use | Antihypertensive agent | IBScreen Bioactives IBScreen Bioactives |
| therap | beta adrenergic blocker | MicroSource Spectrum |
| mechanism | Beta-Adrenergic blocker | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Beta1-receptor specific antagonist | IBScreen Bioactives |
| Purity | BP2000 | APIChem |
| biological_use | Can be used to treat cardiovascular diseases and conditions such as hypertension, coronary heart disease, arrhythmias, angina (chest pain) and | IBScreen Bioactives |
| Patent Database Links | DE2007751; US3663607; US3836671 | ChEBI |
| Indications | hypertension | KeyOrganics Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : A-8890; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: A-8890; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| Therapy | Selective beta1 adrenoceptor antagonist | SMDC Iconix |
| biological_use | to treat and reduce the risk of heart complications following myocardial infarction (heart attack) | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA3R-3-E | Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 2 | 0.64 | Binding ≤ 10μM |
| ADRB1-2-E | Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 600 | 0.46 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 1.77 | 0.64 | Binding ≤ 1μM |
| ADRB1_HUMAN | P08588 | Beta-1 Adrenergic Receptor, Human | 170 | 0.50 | Binding ≤ 1μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 1.77 | 0.64 | Binding ≤ 10μM |
| ADRB1_HUMAN | P08588 | Beta-1 Adrenergic Receptor, Human | 1640 | 0.43 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| Adrenoceptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events |
