Details of the Drug

General Information of Drug (ID: DMMPG5V)

Drug Name
NERIDRONIC ACID
Synonyms
Neridronic acid; 79778-41-9; Nerixia; Neridronic acid [INN]; (6-Amino-1-hydroxyhexane-1,1-diyl)diphosphonic acid; UNII-8U27U3RIN4; Acide neridronique [INN-French]; Acido neridronico [INN-Spanish]; Acidum neridronicum [INN-Latin]; CHEMBL55214; 8U27U3RIN4; NERIDRONATE SODIUM HYDRATE; (6-Amino-1-hydroxyhexylidene)diphosphonic acid; 6-Amino-1-hydroxyhexane-1,1-diphosphonate; 6-amino-1-hydroxyhexane-1,1-diyldiphosphonic acid; W-203821; Phosphonic acid, (6-amino-1-hydroxyhexylidene)bis-
Indication
Disease Entry ICD 11 Status REF
Bone disease FC0Z Approved [1]
Complex regional pain syndrome 8D8A.0 Phase 3 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 277.15
Logarithm of the Partition Coefficient (xlogp) -5.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C6H17NO7P2
IUPAC Name
(6-amino-1-hydroxy-1-phosphonohexyl)phosphonic acid
Canonical SMILES
C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN
InChI
InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
InChIKey
PUUSSSIBPPTKTP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71237
ChEBI ID
CHEMBL55214
CAS Number
79778-41-9
UNII
8U27U3RIN4
DrugBank ID
DB11620
TTD ID
D0V8PA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Geranyltranstransferase (FDPS) TTIKWV4 FPPS_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Bone disease
ICD Disease Classification FC0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Geranyltranstransferase (FDPS) DTT FDPS 7.06E-03 -0.73 -2.57
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Structure-activity relationships among the nitrogen containing bisphosphonates in clinical use and other analogues: time-dependent inhibition of hu... J Med Chem. 2008 Apr 10;51(7):2187-95.