| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 22 | Yes |
Popular Name: Betaxolol Betaxolol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 63659-18-7 , 63659-19-8 , [63659-18-7] , [63659-19-8]
(.+/-.)-1-[p-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)-2-propanol
(R)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol
1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol
1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol
1-[(4-{2-[(cyclopropylmethyl)oxy]ethyl}phenyl)oxy]-3-[(1-methylethyl)amino]propan-2-ol
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-(isopropylamino)-2-propanol
1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol
2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-
63659-18-7; Betaxolol (INN); Betaxolol (TN); D07526
63659-19-8; Betaxolol hydrochloride (JP16/USP); Betoptic (TN); D00598; Kerlone (TN)
63659-19-8; Betaxolol hydrochloride; Prestwick_779
ALO-1401-02; SL 75.212-10; SL-75212-10
Betaxolol hydrochloride (Betoptic)
BETAXOLOL HYDROCHLORIDE; CPD000058420; SAM001247084
| 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) | 2.84 | 6.17 | -41.62 | 3 | 4 | 1 | 55 | 308.442 | 11 | ↓ |
| Hi High (pH 8-9.5) | 2.84 | 4.89 | -5.98 | 2 | 4 | 0 | 51 | 307.434 | 11 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.98e-02 g/l | DrugBank-approved |
| Target | Adrenergic Receptor | Selleck Chemicals |
| Therapy | antihypertensive, beta-blocker, antianginal | SMDC Pharmakon |
| PUBCHEM_PATENT_ID | EP0077529A2; EP0179031A2; EP0193227A1; EP0194178A1; EP0207036A1; EP0221958A1; EP0221958B1; EP0227818A1; EP0227818B1; EP0253541A2; EP0253541B1; EP0253717A1; EP0253717B1; EP0283147A1; EP0283147B1; EP0286903A1; EP0286903B2; EP0311012A2; EP0311012B1; EP032231 | IBM Patent Data |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 0906; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 0906; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADRB1-2-E | Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 37 | 0.47 | Binding ≤ 10μM |
| ADRB2-1-E | Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 657 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADRB1_HUMAN | P08588 | Beta-1 Adrenergic Receptor, Human | 37.1 | 0.47 | Binding ≤ 1μM |
| ADRB2_BOVIN | Q28044 | Beta-2 Adrenergic Receptor, Bovin | 657 | 0.39 | Binding ≤ 1μM |
| ADRB1_HUMAN | P08588 | Beta-1 Adrenergic Receptor, Human | 37.1 | 0.47 | Binding ≤ 10μM |
| ADRB2_BOVIN | Q28044 | Beta-2 Adrenergic Receptor, Bovin | 657 | 0.39 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adrenoceptors | |
| G alpha (s) signalling events |
