| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 6th, 2008 | 14 | No |
Popular Name: Alendronate sodium Alendronate sodium
Find On: PubMed — Wikipedia — Google
CAS Numbers: 121268-17-5 , 129318-43-0 , 66376-36-1 , [121268-17-5] , [129318-43-0] , [66376-36-1]
(4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid; Arendal; alendronate
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)
(4-Amino-1-hydroxybutane-1,1-diyl)diphosphonic acid
(4-Amino-1-hydroxybutane-1,1-diyl)diphosphonic acid, sodium salt
(4-Amino-1-hydroxybutane-1,1-diyl)diphosphonicacid
(4-Amino-1-hydroxybutylidene)bisphosphonic acid
(4-Amino-1-hydroxybutylidene)bisphosphonic acid; 66376-36-1; Alendronate; Alendronic acid; C07752
(4-Amino-1-hydroxybutylidene)diphosphonic acid
121268-17-5 (mono-hydrochloride salt, trihydrate)
4-Aamino-1-hydroxy-1-phosphonobutyl phosphonic acid monosodium
4-AMINO-1-HYDROXY-1-PHOSPHONOBUTYL PHOSPHONIC ACID,MONOSODIUM
4-amino-1-hydroxy-1-phosphonobutylphosphonic acid
4-Amino-1-hydroxybutane-1,1-diphosphonate
4-Amino-1-hydroxybutane-1,1-diphosphonic Acid
4-Amino-1-hydroxybutane-1,1-diyldiphosphonic acid
4-Amino-1-hydroxybutylidene-1,1-bis(phosphonic acid)
4-Amino-1-hydroxybutylidene-1,1-bisphosphonate
66376-36-1; Alendronic acid (INN); D07119
Acide Alendronique [INN-French]
Acido Alendronico [INN-Spanish]
Acidum Alendronicum [INN-Latin]
Adronat; Alendros; Arendal; Fosamax
Alendronate monosodium trihydrate
Alendronate; Alendronate Sodium; Alendronate sodium hydrate; Alendronic acid; Fosamax
Alendronate;Alendronate Sodium;Alendronate sodium hydrate;Alendronic acid;Fosamax
Alendronic acid, Sodium aldendronate
hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate
Monosodium (4-amino-1-hydroxybutylidene)bisphosphonate trihydrate
phosphonate, (4-amino-1-hydroxy-1-phosphonobutyl)-, sodium salt
Phosphonic acid, (4-amino-1-hydroxybutylidene)bis
Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-
phosphonic acid, (4-amino-1-hydroxybutylidene)bis-, monosodium salt
sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate
| 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) | -3.46 | -6.41 | -192.84 | 5 | 8 | -2 | 171 | 247.08 | 5 | ↓ |
| Mid Mid (pH 6-8) | -3.46 | -7.52 | -96.13 | 6 | 8 | -1 | 169 | 248.088 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.69e+01 g/l | DrugBank-approved |
| Purity | 95% | Fluorochem |
| Purity | 98% | Matrix Scientific |
| Purity | >98% | Matrix Scientific |
| Indications | bisphosphonate | KeyOrganics Bioactives |
| Therapy | bone resorption inhibitor, farnesyldiphosphate synthetase inhibitor, antimetastatic | SMDC Pharmakon |
| Patent Database Links | EP1127573; EP1803727 | ChEBI |
| Warnings | IRRITANT | Matrix Scientific |
| Indications | osteoporosis | KeyOrganics Bioactives |
| Target | Others | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FPPS-1-E | Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 950 | 0.60 | Binding ≤ 10μM |
| Q0GKD7-1-E | Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 95 | 0.70 | Binding ≤ 10μM |
| Z50594-3-O | Mus Musculus (cluster #3 Of 9), Other | Other | 50 | 0.73 | Functional ≤ 10μM |
| Z50597-2-O | Rattus Norvegicus (cluster #2 Of 12), Other | Other | 100 | 0.70 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FPPS_HUMAN | P14324 | Farnesyl Diphosphate Synthase, Human | 260 | 0.66 | Binding ≤ 1μM |
| Q0GKD7_LEIDO | Q0GKD7 | Farnesyl Pyrophosphate Synthase, Leido | 95 | 0.70 | Binding ≤ 1μM |
| FPPS_HUMAN | P14324 | Farnesyl Diphosphate Synthase, Human | 2249 | 0.56 | Binding ≤ 10μM |
| Q0GKD7_LEIDO | Q0GKD7 | Farnesyl Pyrophosphate Synthase, Leido | 95 | 0.70 | Binding ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 290 | 0.65 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 100 | 0.70 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of gene expression by SREBF (SREBP) | |
| Cholesterol biosynthesis |
No pre-computed analogs available. Try a structural similarity search.