| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 5th, 2008 | 16 | No |
Popular Name: Zoledronic Acid Zoledronic Acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 118072-93-8 , 165800-06-6 , 165800-07-7 , 165800-08-8 , [118072-93-8] , [165800-06-6]
(1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl)diphosphonic acid
(1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl)diphosphonic acid hydrate
(1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl)diphosphonic acid monohydrate
(1-Hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)-phosphonic acid
1-hydroxy-2-(imidazol-1-yl)-1-phosphonoethylphosphonic acid
118072-93-8; D08689; Reclast (TN); Zoledronic acid (INN); Zometa (TN)
165800-06-6; D01968; Zoledronic acid (USAN); Zoledronic acid hydrate (JAN); Zometa (TN)
165800-08-8; D06379; Zoledronate trisodium (USAN); Zoledronate trisodium hydrate
CGP-42446; CGP-42446A; CGP-42446B
FDA); Zoledronate Disodium (USAN); Zoledronate Trisodium (USAN)
Phosphonic acid, P,P'-[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-
Phosphonic acid, [1-hydroxy-2-(1h-imidazol-1-yl)ethylidene]bis-, monohydrate
Sodium (1-hydroxy-2-(1H-imidazol-1-yl)-1-Phosphonoethyl)phosphonate tetrahydrate
Sodium(1-hydroxy-2-(1H-imidazol-1-yl)-1-Phosphonoethyl)phosphonatetetrahydrate
USAN); Zoledronate Disodium (USAN); Zoledronate Trisodium (USAN)
USAN); Zoledronate Trisodium (USAN); Zoledronate Disodium (USAN)
Zoledronate disodium tetrahydrate
Zometa, Zomera, Aclasta and Reclast
[1-Hydroxy-2-(1H-imidazol-1-yl)-1,1-ethanediyl]bis(phosphonic acid)
[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid hydrate
| 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) | -3.12 | -2.4 | -165.36 | 3 | 9 | -2 | 163 | 270.074 | 4 | ↓ |
| Hi High (pH 8-9.5) | -3.12 | -1.74 | -366.18 | 1 | 9 | -4 | 164 | 268.058 | 4 | ↓ |
| Mid Mid (pH 6-8) | -3.12 | -3.45 | -71.58 | 4 | 9 | -1 | 160 | 271.082 | 4 | ↓ |
| Mid Mid (pH 6-8) | -3.12 | -4.63 | -105.78 | 3 | 9 | -2 | 159 | 270.074 | 4 | ↓ |
| Mid Mid (pH 6-8) | -3.12 | -2.85 | -216.03 | 2 | 9 | -3 | 162 | 269.066 | 4 | ↓ |
| Mid Mid (pH 6-8) | -3.12 | -2.92 | -217.58 | 2 | 9 | -3 | 162 | 269.066 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mechanism | Bone resorption inhibitor | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 3.27e+00 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Indications | bisphosphonate | KeyOrganics Bioactives |
| mechanism | Bone resorption inhibitor | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Calcium regulator | IBScreen Bioactives |
| Patent Database Links | EP0911321; EP1566177; EP1591122; EP1704863; EP1772154; EP1925621; EP1930414; EP1972341; US2002165255; US2005131005; US2005137192; US2005277621; US2006036098; US2006258661; US2007190169; US2007196464; US2007219115; US2007238707; US2007270448; US2008139630 | ChEBI |
| mechanism | Human gamma-lambda T cells activator | IBScreen Bioactives |
| Indications | osteoporosis | KeyOrganics Bioactives |
| Indications | osteoporosis, hypercalcemia of malignancy | KeyOrganics Bioactives |
| Target | PKC | Selleck Chemicals |
| biological_use | Prevents skeletal fractures in patients with multiple myeloma and prostate cancer | ZereneX Building Blocks |
| biological_use | Prevents skeletal fractures in patients with multiple myeloma and prostate cancer | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FPPS-1-E | Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 86 | 0.62 | Binding ≤ 10μM |
| GGPPS-1-E | Geranylgeranyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2700 | 0.49 | Binding ≤ 10μM |
| Q0GKD7-1-E | Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 110 | 0.61 | Binding ≤ 10μM |
| ISPA-1-B | Geranyltranstransferase (cluster #1 Of 1), Bacterial | Bacteria | 1100 | 0.52 | Binding ≤ 10μM |
| GGPPS-1-F | Geranylgeranyl Pyrophosphate Synthase (cluster #1 Of 1), Fungal | Fungi | 660 | 0.54 | Binding ≤ 10μM |
| Z50472-3-O | Toxoplasma Gondii (cluster #3 Of 4), Other | Other | 790 | 0.53 | Functional ≤ 10μM |
| Z50594-2-O | Mus Musculus (cluster #2 Of 9), Other | Other | 34 | 0.65 | Functional ≤ 10μM |
| Z50759-2-O | Dictyostelium Discoideum (cluster #2 Of 2), Other | Other | 2900 | 0.48 | Functional ≤ 10μM |
| Z80954-2-O | HFF (Foreskin Fibroblasts) (cluster #2 Of 4), Other | Other | 8300 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FPPS_HUMAN | P14324 | Farnesyl Diphosphate Synthase, Human | 0.1 | 0.88 | Binding ≤ 1μM |
| Q0GKD7_LEIDO | Q0GKD7 | Farnesyl Pyrophosphate Synthase, Leido | 11 | 0.70 | Binding ≤ 1μM |
| GGPPS_YEAST | Q12051 | Geranylgeranyl Pyrophosphate Synthase, Yeast | 260 | 0.58 | Binding ≤ 1μM |
| FPPS_HUMAN | P14324 | Farnesyl Diphosphate Synthase, Human | 0.1 | 0.88 | Binding ≤ 10μM |
| Q0GKD7_LEIDO | Q0GKD7 | Farnesyl Pyrophosphate Synthase, Leido | 11 | 0.70 | Binding ≤ 10μM |
| GGPPS_YEAST | Q12051 | Geranylgeranyl Pyrophosphate Synthase, Yeast | 260 | 0.58 | Binding ≤ 10μM |
| GGPPS_HUMAN | O95749 | Geranylgeranyl Pyrophosphate Synthetase, Human | 2700 | 0.49 | Binding ≤ 10μM |
| ISPA_ECOLI | P22939 | Geranyltranstransferase, Ecoli | 1100 | 0.52 | Binding ≤ 10μM |
| Z50759 | Z50759 | Dictyostelium Discoideum | 2900 | 0.48 | Functional ≤ 10μM |
| Z80954 | Z80954 | HFF (Foreskin Fibroblasts) | 7800 | 0.45 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 2 | 0.76 | Functional ≤ 10μM |
| Z50472 | Z50472 | Toxoplasma Gondii | 790 | 0.53 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of gene expression by SREBF (SREBP) | |
| Cholesterol biosynthesis |
No pre-computed analogs available. Try a structural similarity search.