| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 34 | Yes |
Popular Name: Astemizole Astemizole
Find On: PubMed — Wikipedia — Google
CAS Numbers: 68844-77-9 , [68844-77-9]
1-(4-Fluorobenzyl)-2-(1-[4-methoxyphenethyl]piperidin-4-yl)aminobenzimidazole
1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole
1-[(4-Fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-1H-benzimidazol-2-amine
68844-77-9; Astemizole (JAN/USP/INN); D00234; Hismanal (TN)
68844-77-9; Astemizole; C06832
68844-77-9; Astemizole; Prestwick_35
astemizol; astemizole; astemizolum
Hestazol, Kelp, Laridal, Retolen, Wareezol, HSBD 6799, BRN 4830190
ratiopharm Brand of Astemizole
| 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) | 5.71 | 17.29 | -53.86 | 2 | 5 | 1 | 44 | 459.589 | 8 | ↓ |
| Mid Mid (pH 6-8) | 5.71 | 17.71 | -105.8 | 3 | 5 | 2 | 45 | 460.597 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.20e-03 g/l | DrugBank-withdrawn |
| Indications | antihistamine | KeyOrganics Bioactives |
| Therapy | H1 antihistamine (nonsedating) | SMDC Iconix |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FNTA-1-E | Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic | Eukaryotes | 400 | 0.26 | Binding ≤ 10μM |
| FNTB-1-E | Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2 | 0.36 | Binding ≤ 10μM |
| HRH1-1-E | Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3 | 0.35 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 8220 | 0.21 | Binding ≤ 10μM |
| PGTB1-1-E | Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 400 | 0.26 | Binding ≤ 10μM |
| SSR5-1-E | Somatostatin Receptor 5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4070 | 0.22 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.37 | Functional ≤ 10μM |
| MDR1-1-E | P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 300 | 0.27 | Functional ≤ 10μM |
| MDR3-1-E | P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1300 | 0.24 | Functional ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3300 | 0.23 | ADME/T ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 734 | 0.25 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 8000 | 0.21 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 6500 | 0.21 | Functional ≤ 10μM |
| Z80120-1-O | DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 10 | 0.33 | Functional ≤ 10μM |
| Z80936-1-O | HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other | Other | 1 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGTB1_HUMAN | P53609 | Geranylgeranyl Transferase Type I Beta Subunit, Human | 400 | 0.26 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 0.9 | 0.37 | Binding ≤ 1μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 3 | 0.35 | Binding ≤ 1μM |
| FNTB_BOVIN | P49355 | Protein Farnesyltransferase Beta Subunit, Bovin | 2 | 0.36 | Binding ≤ 1μM |
| FNTA_BOVIN | P29702 | Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin | 2 | 0.36 | Binding ≤ 1μM |
| PGTB1_HUMAN | P53609 | Geranylgeranyl Transferase Type I Beta Subunit, Human | 400 | 0.26 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 0.9 | 0.37 | Binding ≤ 10μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 3 | 0.35 | Binding ≤ 10μM |
| FNTB_BOVIN | P49355 | Protein Farnesyltransferase Beta Subunit, Bovin | 2 | 0.36 | Binding ≤ 10μM |
| FNTA_BOVIN | P29702 | Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin | 2 | 0.36 | Binding ≤ 10μM |
| SSR5_HUMAN | P35346 | Somatostatin Receptor 5, Human | 4070 | 0.22 | Binding ≤ 10μM |
| Z80120 | Z80120 | DLD-1 (Colon Adenocarcinoma Cells) | 10 | 0.33 | Functional ≤ 10μM |
| Z80936 | Z80936 | HEK293 (Embryonic Kidney Fibroblasts) | 0.9 | 0.37 | Functional ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 0.9 | 0.37 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 3300 | 0.23 | Functional ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 1300 | 0.24 | Functional ≤ 10μM |
| MDR1_MOUSE | P06795 | P-glycoprotein 1, Mouse | 1700 | 0.24 | Functional ≤ 10μM |
| MDR3_MOUSE | P21447 | P-glycoprotein 3, Mouse | 1300 | 0.24 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 734 | 0.25 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 6500 | 0.21 | Functional ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 3300 | 0.23 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| Aflatoxin activation and detoxification | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Histamine receptors | |
| Inactivation, recovery and regulation of the phototransduction cascade | |
| Peptide ligand-binding receptors | |
| Voltage gated Potassium channels | |
| Xenobiotics |
