Details of the Drug

General Information of Drug (ID: DM3DSVJ)

• Drug Name: Incadronate
• Synonyms: Incadronate; 138330-18-4; Disodium Cycloheptylaminomethylene diphosphonate; Bisphonal; Cimadronate sodium; AC1OCF1R; Incadronic acid sodium salt; C8H17NNa2O6P2; CTK8F9264; RT-012376; YM-21175-1; J-007120; disodium [(cycloheptylamino)-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate

Indication

Disease Entry	ICD 11	Status	REF
Hypercalcaemia	5B91.0	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 331.15
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 4
  Hydrogen Bond Donor Count; 3
  Hydrogen Bond Acceptor Count; 7
• ADMET Property:
  Clearance: The drug present in the plasma can be removed from the body at the rate of 2.16 mL/min/kg [2]
  Half-life: The concentration or amount of drug in body reduced by one-half in 1.82 hours [2]
  Unbound Fraction: The unbound fraction of drug in plasma is 0.9% [2]
  Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.24 L/kg [2]
• Chemical Identifiers:
  Formula: C8H17NNa2O6P2
  IUPAC Name: disodium;[(cycloheptylamino)-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate
  Canonical SMILES: C1CCCC(CC1)NC(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]
  InChI: InChI=1S/C8H19NO6P2.2Na/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7;;/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15);;/q;2*+1/p-2
  InChIKey: PCSJAAWOSGCAFV-UHFFFAOYSA-L
• Cross-matching ID:
  PubChem CID: 6918123
  TTD ID: D0N4PZ
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE 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 Expression Atlas of This Drug

• The Studied Disease: Hypercalcaemia
• ICD Disease Classification: 5B91.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Geranyltranstransferase (FDPS)	DTT	FDPS	7.06E-03	-0.73	-2.57

References

• [1] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [2] Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
• [3] Structure-activity relationships for inhibition of farnesyl diphosphate synthase in vitro and inhibition of bone resorption in vivo by nitrogen-containing bisphosphonates. J Pharmacol Exp Ther. 2001 Feb;296(2):235-42.