| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 27 | Yes |
Popular Name: Loratadine Loratadine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 170727-59-0 , 79794-75-5 , [79794-75-5]
79794-75-5; Claritin (TN); D00364; Loratadine (JAN/USAN/INN)
CLARITIN-D; LORATADINE; LS-188001; PSEUDOEPHEDRINE SULFATE
CPD000058255; LORATADINE; 79794-75-5
| 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) | 4.58 | 12.09 | -8.52 | 0 | 4 | 0 | 42 | 382.891 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 4.58 | 12.29 | -40.63 | 1 | 4 | 1 | 44 | 383.899 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.34e-02 g/l | DrugBank-approved |
| MP | 137 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 99% | APIChem |
| Indications | antihistamine | KeyOrganics Bioactives |
| PUBCHEM_PATENT_ID | EP0033213A2; US4001484; US4310453; US4769289; US4904531; US6048587; US6140430; WO1993009587A1; WO1998052877A1 | IBM Patent Data |
| Therapy | H1 antihistamine | SMDC Iconix |
| mechanism | Histamine H1-receptor antagonist | ZereneX Building Blocks |
| Target | Histamine Receptor | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100099 | NIH Clinical Collection via PubChem |
| biological_use | Other pharmacol. mechanisms under investigation | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100099 | NIH Clinical Collection via PubChem |
| biological_use | Used in the treatment of rhinitis and skin disorders | IBScreen Bioactives IBScreen Bioactives |
| biological_use | Used in the treatment of rhinitis and skin disorders; Other pharmacol. mechanisms under investigation | ZereneX Building Blocks |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HRH1-1-E | Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 414 | 0.33 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 6770 | 0.27 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 2), Eukaryotic | Eukaryotes | 173 | 0.35 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 5012 | 0.27 | Functional ≤ 10μM |
| Z50466-1-O | Trypanosoma Cruzi (cluster #1 Of 8), Other | Other | 9000 | 0.26 | Functional ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 290 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2_HUMAN | Q12809 | HERG, Human | 169.824365 | 0.35 | Binding ≤ 1μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 290 | 0.34 | Binding ≤ 1μM |
| HRH1_RAT | P31390 | Histamine H1 Receptor, Rat | 350 | 0.33 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 169.824365 | 0.35 | Binding ≤ 10μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 290 | 0.34 | Binding ≤ 10μM |
| HRH1_RAT | P31390 | Histamine H1 Receptor, Rat | 350 | 0.33 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 290 | 0.34 | Functional ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 173 | 0.35 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.26 | Functional ≤ 10μM |
| Z50466 | Z50466 | Trypanosoma Cruzi | 9000 | 0.26 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Histamine receptors | |
| Voltage gated Potassium channels |
