IBANDRONIC ACID

Search structure
Synonyms:
Status: Approved (2003)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: M05BA06
UNII: UMD7G2653W

Structure
InChI Key MPBVHIBUJCELCL-UHFFFAOYSA-N
Smile CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H23NO7P2
Molecular Weight 319.23
AlogP 0.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 138.53
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 19.0

Pharmacology

Primary Target
farnesyl diphosphate synthase
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 20-1052 - 4-195 -
Enzyme
- 20-1052 - 4-195 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteoporosis 3 D010024 ClinicalTrials
Multiple Myeloma 3 D009101 ClinicalTrials
Osteonecrosis 3 D010020 ClinicalTrials
Hematologic Neoplasms 3 D019337 ClinicalTrials
Bone Neoplasms 3 D001859 ClinicalTrials
Pain 3 D010146 ClinicalTrials
Neoplasm Metastasis 3 D009362 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Osteoporosis, Postmenopausal 3 D015663 ClinicalTrials
Abdominal Pain 3 D015746 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 114084-78-5
ChEMBL CHEMBL997
DrugBank DB00710
DrugCentral 1404
EPA CompTox DTXSID5048340
FDA SRS UMD7G2653W
Human Metabolome Database HMDB0014848
Guide to Pharmacology 3059
PDB BFQ
PharmGKB PA10270
PubChem 60852
SureChEMBL SCHEMBL9183
ZINC ZINC000001533877
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