| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 33 | Yes |
Popular Name: Doxazosin Mesylate Doxazosin Mesylate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 74191-85-8 , 74191-85-8; 77883-43-3 , 77883-43-3 , [70918-01-3] , [74191-85-8]
1-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-4-(2,3-dihydro-1,4-benzodioxixin-2-ylcarbonyl)piperazin
1-(4-Amino-6,7-Dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazin
2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-bis(methyloxy)quinazolin-4-amine
2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
2-{4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine
77883-43-3; Doxazosin mesylate; Prestwick_1026
CPD000097306; Doxazosin; SAM002589981
INN); Doxazosin Mesilate (JAN)
INN); Doxazosin Mesilate (JAN); Doxazosin Mesylate (FDA
Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-((2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl)-
USAN); Doxazosin Mesilate (JAN)
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
| 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) | 2.08 | 9.54 | -41.05 | 3 | 10 | 1 | 114 | 452.491 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.08 | 9.24 | -19.23 | 2 | 10 | 0 | 112 | 451.483 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Antihypertensive agent | ZereneX Building Blocks |
| MP | 279 - 281 | Enamine Building Blocks |
| MP | 279...281 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | APIChem |
| mechanism | alpha-1-Adrenoceptor antagonist | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Alters serum lipid profile via increase in LDL-receptor activity and other effects | IBScreen Bioactives |
| Therapy | antihypertensive | SMDC Pharmakon |
| biological_use | Antihypertensive agent | IBScreen Bioactives IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : D-1598; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: D-1598; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| biological_use | Used in the treatment of benign prostatic hyperplasia | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A-1-E | Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.36 | Binding ≤ 10μM |
| ADA1B-1-E | Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.38 | Binding ≤ 10μM |
| ADA1D-1-E | Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.38 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 729 | 0.26 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 280 | 0.28 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 589 | 0.26 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 3 | 0.36 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 3162 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 1.1 | 0.38 | Binding ≤ 1μM |
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 0.537031796 | 0.39 | Binding ≤ 1μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 0.74 | 0.39 | Binding ≤ 1μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 0.812830516 | 0.39 | Binding ≤ 1μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 729 | 0.26 | Binding ≤ 1μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 280 | 0.28 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 588.843655 | 0.26 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 1.1 | 0.38 | Binding ≤ 10μM |
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 0.537031796 | 0.39 | Binding ≤ 10μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 0.74 | 0.39 | Binding ≤ 10μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 0.812830516 | 0.39 | Binding ≤ 10μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 729 | 0.26 | Binding ≤ 10μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 280 | 0.28 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 588.843655 | 0.26 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1258.92541 | 0.25 | 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 | |
| Voltage gated Potassium channels |
