| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 22 | No |
Popular Name: Dobutamine hydrochloride Dobutamine hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 101626-66-8 , 34368-04-2 , 34368-04-2; 49745-95-1; 52663-81-7 , 49745-95-1 , 52663-81-7 , [34368-04-2] , [49745-95-1]
(+-)-4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol
1,2-Benzenediol, 4-(2-((3-(4-hydroxyphenyl)-1-methylpropyl)amino)ethyl)-, (+-)-
1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, (.+/-.)-
101626-66-8; D03881; Dobutamine tartrate (USP)
3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine
34368-04-2; C06967; Dobutamine
4-(2-{[3-(4-hydroxyphenyl)-1-methylpropyl]amino}ethyl)benzene-1,2-diol
4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol
4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
49745-95-1; D00632; Dobutamine hydrochloride (JP16/USP); Dobutrex (TN)
49745-95-1; Dobutamine hydrochloride; Prestwick_741
dobutamina; dobutamine; dobutaminum
| 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) | 3.11 | 3.38 | -54.79 | 5 | 4 | 1 | 77 | 302.394 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.37e-02 g/l | DrugBank-approved |
| MP | 184-186° | Matrix Scientific |
| Purity | 95% | Fluorochem |
| Purity | >98% | Matrix Scientific |
| Therapy | beta1 Adrenoceptor agonist | SMDC Iconix |
| Indications | heart failure, cardiogenic shock | KeyOrganics Bioactives |
| Indications | inotropic | KeyOrganics Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| mechanism | Stimulation of beta1 receptors of the sympathetic nervous system | IBScreen Bioactives |
| biological_use | Sympathomimetic drug | IBScreen Bioactives IBScreen Bioactives |
| biological_use | Used in the treatment of heart failure and cardiogenic shock | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-4-E | Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic | Eukaryotes | 1920 | 0.36 | Binding ≤ 10μM |
| CAH12-2-E | Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic | Eukaryotes | 4350 | 0.34 | Binding ≤ 10μM |
| CAH13-6-E | Carbonic Anhydrase XIII (cluster #6 Of 7), Eukaryotic | Eukaryotes | 9530 | 0.32 | Binding ≤ 10μM |
| CAH15-1-E | Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 390 | 0.41 | Binding ≤ 10μM |
| CAH2-5-E | Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic | Eukaryotes | 480 | 0.40 | Binding ≤ 10μM |
| CAH3-1-E | Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic | Eukaryotes | 7400 | 0.33 | Binding ≤ 10μM |
| CAH4-3-E | Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic | Eukaryotes | 8980 | 0.32 | Binding ≤ 10μM |
| CAH5A-10-E | Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic | Eukaryotes | 730 | 0.39 | Binding ≤ 10μM |
| CAH5B-4-E | Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic | Eukaryotes | 890 | 0.39 | Binding ≤ 10μM |
| CAH6-4-E | Carbonic Anhydrase VI (cluster #4 Of 8), Eukaryotic | Eukaryotes | 9470 | 0.32 | Binding ≤ 10μM |
| CAH7-2-E | Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic | Eukaryotes | 4300 | 0.34 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 9820 | 0.32 | Binding ≤ 10μM |
| Z50038-1-O | Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other | Other | 4 | 0.53 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 10000 | 0.32 | Functional ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 470 | 0.40 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 390 | 0.41 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 480 | 0.40 | Binding ≤ 1μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 730 | 0.39 | Binding ≤ 1μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 890 | 0.39 | Binding ≤ 1μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 390 | 0.41 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 1920 | 0.36 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 480 | 0.40 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 7400 | 0.33 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 8980 | 0.32 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 9820 | 0.32 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 730 | 0.39 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 890 | 0.39 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 9470 | 0.32 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 4300 | 0.34 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 4350 | 0.34 | Binding ≤ 10μM |
| CAH13_HUMAN | Q8N1Q1 | Carbonic Anhydrase XIII, Human | 9530 | 0.32 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 150 | 0.43 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.32 | Functional ≤ 10μM |
| Z50038 | Z50038 | Plasmodium Yoelii Yoelii | 3.7 | 0.54 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
