ChemFOnt: Showing chemical card for Incadronic acid (CFc000232969)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:02:36 UTC

Chemfont ID

CFc000232969

Molecule Identification

Common Name

Incadronic acid

Definition

Incadronic acid, also known as incadronate, belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Incadronic acid is a drug which is used for the treatment of hypercalcemia associated with malignant disease. Incadronic acid is a very strong basic compound (based on its pKa). Incadronic acid (INN, trade name Bisphonal) is a bisphosphonate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Incadronate	Generator
Cycloheptylaminomethylene-1,1-bisphosphonate	MeSH
Hydronium (cycloheptylammonio)methylene-1,1-bisphosphonate	MeSH
Cimadronate	MeSH
Hydronium incadronate	MeSH

Chemical Formula

C₈H₁₉NO₆P₂

Average Molecular Weight

287.189

Monoisotopic Molecular Weight

287.068761332

IUPAC Name

[(cycloheptylamino)(phosphono)methyl]phosphonic acid

Traditional Name

incadronic acid

CAS Registry Number

124351-85-5

SMILES

OP(O)(=O)C(NC1CCCCCC1)P(O)(O)=O

InChI Identifier

InChI=1S/C8H19NO6P2/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)

InChI Key

LWRDQHOZTAOILO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Bisphosphonates

Direct Parent

Bisphosphonates

Alternative Parents

Substituents

Bisphosphonate
Organophosphonic acid
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organonitrogen compound
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0253442)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.5 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	-1.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	5.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	61.77 m³·mol⁻¹	ChemAxon
Polarizability	25.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB06255

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Incadronic acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Incadronic acid (CFc000232969)

MOL for CFc000232969 (Incadronic acid)

3D MOL for CFc000232969 (Incadronic acid)

3D SDF for CFc000232969 (Incadronic acid)

3D-SDF for CFc000232969 (Incadronic acid)

PDB for CFc000232969 (Incadronic acid)

3D PDB for CFc000232969 (Incadronic acid)

SMILES for CFc000232969 (Incadronic acid)

INCHI for CFc000232969 (Incadronic acid)

Structure for CFc000232969 (Incadronic acid)

3D Structure for CFc000232969 (Incadronic acid)