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1197-18-8 molecular structure
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[1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid

ChemBase ID: 762
Molecular Formular: C7H11NO7P2
Molecular Mass: 283.112262
Monoisotopic Mass: 283.00107496
SMILES and InChIs

SMILES:
P(=O)(O)(O)C(P(=O)(O)O)(O)Cc1cccnc1
Canonical SMILES:
OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
InChI:
InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
InChIKey:
IIDJRNMFWXDHID-UHFFFAOYSA-N

Cite this record

CBID:762 http://www.chembase.cn/molecule-762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid
IUPAC Traditional name
risedronate
Brand Name
Actonel
Benet
Actonel 150
Synonyms
Atelvia
Risedronic acid (Actonel)
Risedronate sodium
Risedronic acid
risedronate
NE-58095
Risedronate
1-Hydroxy-2-(3-Pyridinyl)Ethylidene Bis-Phosphonic Acid
CAS Number
1197-18-8
105462-24-6
PubChem SID
160964225
46507526
PubChem CID
5245

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S1874 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 0.6802531  H Acceptors
H Donor LogD (pH = 5.5) -6.3562384 
LogD (pH = 7.4) -6.7276864  Log P -3.3238657 
Molar Refractivity 57.1247 cm3 Polarizability 22.581676 Å3
Polar Surface Area 148.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.75  LOG S -1.43 
Solubility (Water) 1.04e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-3.6 expand Show data source
Storage Condition
-20°C expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Selleck Chemicals Selleck Chemicals
DrugBank - DB00884 external link
Item Information
Drug Groups approved; investigational
Description Risedronate is a bisphosphonate used to strengthen bone, treat or prevent osteoporosis, and treat Paget's disease of bone.
Indication For the treatment of Paget's disease of the bone (osteitis deformans), postmenopausal and glucocorticoid-induced osteoporosis
Pharmacology Risedronate is a pyridinyl bisphosphonate that inhibits osteoclast-mediated bone resorption and modulates bone metabolism and is indicated for the treatment and prevention of osteoporosis in postmenopausal women.
Toxicity Side effects include abdominal pain, anxiety, back pain, belching, bladder irritation, bone disorders and pain, bronchitis, bursitis, cataracts, chest pain, colitis, constipation, depression, diarrhea, difficulty breathing, dizziness, dry eyes, eye infection, flu-like symptoms, gas, headache, high blood pressure, infection, insomnia, itching, joint disorders and pain, leg cramps, muscle pain, muscle weakness, nausea, neck pain, nerve pain, pain, pneumonia, rash, ringing in ears, sinus problems, sore throat, stomach bleeding, stuffy or runny nose, swelling, tendon problems, tumor, ulcers, urinary tract infection, vertigo, vision problems, and weakness.
Affected Organisms
Humans and other mammals
Biotransformation No evidence found for metabolization of risedronate in humans or mammals
Absorption Rapid absorption (~1 hr) after an oral dose, occurs throughout the upper gastrointestinal tract
Half Life 1.5 hours
Protein Binding ~24%
Elimination Risedronate is excreted unchanged primarily via the kidney. Insignificant amounts (<0.1% of intravenous dose) of drug are excreted in the bile in rats.
Distribution * 13.8 L/kg
Clearance * 122 mL/min
* 73 mL/min [osteopenic postmenopausal women]
External Links
Wikipedia
RxList
PDRhealth
Drugs.com
DrugBank - DB02782 external link
Drug information: experimental
Selleck Chemicals - S1874 external link
Research Area: Metabolic Disease
Biological Activity:

REFERENCES

REFERENCES

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PATENTS

PATENTS

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