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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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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.