| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 20th, 2008 | 17 | No |
Popular Name: Risedronate sodium Risedronate sodium
Find On: PubMed — Wikipedia — Google
CAS Numbers: 105462-24-6 , 115436-72-1 , 115436-72-1 , 128-44-9 , [105462-24-6] , [115436-72-1] , [128-44-9]
(1-hydroxy-1-phosphono-2-pyridin-3-yl-ethyl)phosphonic acid; Risedronic acid; risedronate
1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethylphosphonic acid
1-Hydroxy-2-(3-pyridyl)-ethan-1,1-bis-phosphonic acid
105462-24-6; C08233; Risedronate; Risedronic acid
105462-24-6; D08484; Ridron (TN); Risedronic acid (INN)
115436-72-1; Actonel (TN); D00942; Risedronate sodium (USP)
2,3-Dihydro-3-oxobenzisosulfonazole sodium salt
Actonel (TN); D03234; Sodium risedronate hemipentahydrate; Sodium risedronate hydrate (JP16)
ACTONEL WITH CALCIUM (COPACKAGED); CALCIUM CARBONATE; LS-187875; RISEDRONATE SODIUM
CPD000469279; RISEDRONATE SODIUM; SAM001246537
hydrogen [1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonate
INN); Risedronate Sodium (USAN
| 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) | -2.23 | -3.55 | -231.08 | 2 | 8 | -3 | 157 | 280.089 | 4 | ↓ |
| Hi High (pH 8-9.5) | -2.23 | -2.31 | -381.96 | 1 | 8 | -4 | 159 | 279.081 | 4 | ↓ |
| Mid Mid (pH 6-8) | -2.23 | -4.53 | -107.38 | 3 | 8 | -2 | 154 | 281.097 | 4 | ↓ |
| Lo Low (pH 4.5-6) | -2.23 | -4.07 | -84.87 | 4 | 8 | -1 | 155 | 282.105 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.04e+01 g/l | DrugBank-approved |
| Purity | 98% | Fluorochem |
| Purity | 98.5-102.0% | APIChem |
| Indications | bisphosphonate | KeyOrganics Bioactives |
| Therapy | calcium regulator | SMDC Pharmakon |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01290r; 1 Sodium | NIH Clinical Collection via PubChem |
| Indications | osteoporosis, Pagents disease | KeyOrganics Bioactives |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01290r; SALT: 1 Sodium | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FPPS-1-E | Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 82 | 0.58 | Binding ≤ 10μM |
| Q0GKD7-1-E | Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 170 | 0.56 | Binding ≤ 10μM |
| Q197X6-1-E | Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 74 | 0.59 | Binding ≤ 10μM |
| Q8WS26-1-E | Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 27 | 0.62 | Binding ≤ 10μM |
| Z50418-6-O | Trypanosoma Brucei (cluster #6 Of 6), Other | Other | 8600 | 0.42 | Functional ≤ 10μM |
| Z50425-17-O | Plasmodium Falciparum (cluster #17 Of 22), Other | Other | 1400 | 0.48 | Functional ≤ 10μM |
| Z50459-5-O | Leishmania Donovani (cluster #5 Of 8), Other | Other | 2300 | 0.46 | Functional ≤ 10μM |
| Z50472-3-O | Toxoplasma Gondii (cluster #3 Of 4), Other | Other | 490 | 0.52 | Functional ≤ 10μM |
| Z50594-2-O | Mus Musculus (cluster #2 Of 9), Other | Other | 300 | 0.54 | Functional ≤ 10μM |
| Z50725-4-O | Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other | Other | 8600 | 0.42 | Functional ≤ 10μM |
| Z50759-2-O | Dictyostelium Discoideum (cluster #2 Of 2), Other | Other | 3000 | 0.45 | Functional ≤ 10μM |
| Z80954-2-O | HFF (Foreskin Fibroblasts) (cluster #2 Of 4), Other | Other | 2400 | 0.46 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q197X6_TOXGO | Q197X6 | Farnesyl Diphosphate Synthase, Toxgo | 74 | 0.59 | Binding ≤ 1μM |
| FPPS_HUMAN | P14324 | Farnesyl Diphosphate Synthase, Human | 0.36 | 0.78 | Binding ≤ 1μM |
| Q8WS26_TRYCR | Q8WS26 | Farnesyl Diphosphate Synthase, Trycr | 27 | 0.62 | Binding ≤ 1μM |
| Q0GKD7_LEIDO | Q0GKD7 | Farnesyl Pyrophosphate Synthase, Leido | 17 | 0.64 | Binding ≤ 1μM |
| Q8WS26_TRYCR | Q8WS26 | Farnesyl Diphosphate Synthase, Trycr | 27 | 0.62 | Binding ≤ 10μM |
| Q197X6_TOXGO | Q197X6 | Farnesyl Diphosphate Synthase, Toxgo | 74 | 0.59 | Binding ≤ 10μM |
| FPPS_HUMAN | P14324 | Farnesyl Diphosphate Synthase, Human | 0.36 | 0.78 | Binding ≤ 10μM |
| Q0GKD7_LEIDO | Q0GKD7 | Farnesyl Pyrophosphate Synthase, Leido | 17 | 0.64 | Binding ≤ 10μM |
| Z50759 | Z50759 | Dictyostelium Discoideum | 3000 | 0.45 | Functional ≤ 10μM |
| Z80954 | Z80954 | HFF (Foreskin Fibroblasts) | 2400 | 0.46 | Functional ≤ 10μM |
| Z50459 | Z50459 | Leishmania Donovani | 2300 | 0.46 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 300 | 0.54 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1400 | 0.48 | Functional ≤ 10μM |
| Z50472 | Z50472 | Toxoplasma Gondii | 2400 | 0.46 | Functional ≤ 10μM |
| Z50418 | Z50418 | Trypanosoma Brucei | 8600 | 0.42 | Functional ≤ 10μM |
| Z50725 | Z50725 | Trypanosoma Brucei Rhodesiense | 4120 | 0.44 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of gene expression by SREBF (SREBP) | |
| Cholesterol biosynthesis |
No pre-computed analogs available. Try a structural similarity search.