| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 21st, 2008 | 19 | No |
Popular Name: Ibandronate sodium Ibandronate sodium
Find On: PubMed — Wikipedia — Google
CAS Numbers: 114084-78-5 , 138844-81-2 , 138926-19-9 , 138926-19-9 , [138926-19-9]
(1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid
(1-hydroxy-3-(methylpentylamino)propylidene)bisphosphonate
(1-Hydroxy-3-(methylpentylamino)propylidene)diphosphonic acid
1-hydroxy-3-(methylpentylamino)propylidenebisphosphonate
1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropylphosphonic acid
114084-78-5; Bondronat (TN); D08056; Ibandronic acid (INN)
BM-21.0955 monosodium salt monohydrate
Ibandronate (Sodium Monohydrate)
Ibandronate sodium monohydrate
Ibandronate sodium monohydrate; Ibandronic Acid; R484
Ibandronate sodium monohydrate;Ibandronic Acid;R484
Ibandronic acid monosodium salt monohydrate
ibandronic acid, sodium salt, monohydrate
Phosphonic acid, (1-hydroxy-3-(methylpentylamino)propylidene)bis-
Phosphonic acid, P,P'-[1-hydroxy-3-(methylpentylamino)propylidene]bis-
Phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-
Roche brand of ibandronic acid, sodium salt, monohydrate
sodium hydrate hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate
[1-Hydroxy-3- -propylidene]bisphosphonicacidsodiumsalt
[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID
[1-Hydroxy-3-(methylpentylamino)-propylidene]bisphosphonic acid sodium salt
[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
| 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) | -0.56 | -0.37 | -173.95 | 3 | 8 | -2 | 148 | 317.215 | 9 | ↓ |
| Hi High (pH 8-9.5) | -0.56 | 0.81 | -304.39 | 2 | 8 | -3 | 151 | 316.207 | 9 | ↓ |
| Mid Mid (pH 6-8) | -0.56 | -1.47 | -87.19 | 4 | 8 | -1 | 145 | 318.223 | 9 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.34e+01 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Indications | bisphosphonate | KeyOrganics Bioactives |
| Therapy | bone resorption inhibitor, anthypercalcemic | SMDC Pharmakon |
| Target | Others | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FDFT-2-E | Squalene Synthetase (cluster #2 Of 4), Eukaryotic | Eukaryotes | 640 | 0.46 | Binding ≤ 10μM |
| FPPS-1-E | Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 480 | 0.47 | Binding ≤ 10μM |
| Z50725-4-O | Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other | Other | 960 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FPPS_HUMAN | P14324 | Farnesyl Diphosphate Synthase, Human | 195 | 0.49 | Binding ≤ 1μM |
| FDFT_RAT | Q02769 | Squalene Synthetase, Rat | 640 | 0.46 | Binding ≤ 1μM |
| FPPS_HUMAN | P14324 | Farnesyl Diphosphate Synthase, Human | 1052 | 0.44 | Binding ≤ 10μM |
| FDFT_RAT | Q02769 | Squalene Synthetase, Rat | 640 | 0.46 | Binding ≤ 10μM |
| Z50725 | Z50725 | Trypanosoma Brucei Rhodesiense | 960 | 0.44 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of gene expression by SREBF (SREBP) | |
| Cholesterol biosynthesis | |
| PPARA activates gene expression |
No pre-computed analogs available. Try a structural similarity search.