ALENDRONIC ACID

Search structure
Synonyms:
Status: Approved (1995)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: M05BA04
UNII: X1J18R4W8P

Structure
InChI Key OGSPWJRAVKPPFI-UHFFFAOYSA-N
Smile NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H13NO7P2
Molecular Weight 249.1
AlogP -1.27
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 161.31
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 50-2249 - 44-393 44

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Bone Diseases, Metabolic 3 D001851 ClinicalTrials
Osteoporosis, Postmenopausal 3 D015663 ClinicalTrials
Prostatic Neoplasms 3 D011471 ClinicalTrials
Osteoporosis 3 D010024 ClinicalTrials
Osteitis Deformans 3 D010001 ClinicalTrials
Osteoarthritis 2 D010003 ClinicalTrials
Aortic Valve Stenosis 2 D001024 ClinicalTrials
Coronary Stenosis 2 D023921 ClinicalTrials
Periodontitis 2 D010518 ClinicalTrials
Asthma 2 D001249 ClinicalTrials
HIV Infections 2 D015658 ClinicalTrials
Fibrous Dysplasia, Polyostotic 2 D005359 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Hepatitis B, Chronic 1 D019694 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 66376-36-1
ChEBI 2567
ChEMBL CHEMBL870
DrugBank DB00630
DrugCentral 112
EPA CompTox DTXSID5022568
FDA SRS X1J18R4W8P
Human Metabolome Database HMDB0001915
Guide to Pharmacology 3141
KEGG C07752
PDB 212
PharmGKB PA448082
PubChem 2088
SureChEMBL SCHEMBL18898
ZINC ZINC000003801919
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