ContaminantDB: Efonidipine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (18)XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:42:29 UTC

Update Date

2026-05-14 19:04:00 UTC

Accession Number

CHEM017871

Identification

Common Name

Efonidipine

Class

Small Molecule

Description

Efonidipine is a calcium channel blocker of the _dihydropyridine class_, commercialized by Shionogi & Co. (Japan). Initially, it was marketed in 1995 under the trade name, _Landel_. The drug has been shown to block T-type in addition to L-type calcium channels [A7844, A32001]. It has also been studied in atherosclerosis and acute renal failure [A32001]. This drug is also known as NZ-105, and several studies have been done on its pharmacokinetics in animals [L1456].

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Enfonidipine hydrochloride	MeSH
5-(5,5-Dimethyl-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic acid, 2-(phenyl(phenylmethyl)amino) ethyl ester, p-oxide, hydrochloride	MeSH
Efonidipine HCL	ChEMBL
2-[Benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₄H₃₈N₃O₇P

Average Molecular Mass

631.666 g/mol

Monoisotopic Mass

631.245 g/mol

CAS Registry Number

111011-63-3

IUPAC Name

2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

Traditional Name

efonidipine

SMILES

CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3

InChI Key

NSVFSAJIGAJDMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Dihydropyridinecarboxylic acid derivative
Nitrobenzene
Benzylamine
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Dihydropyridine
Phosphonic acid diester
Aralkylamine
Hydropyridine
Phosphonic acid ester
Organophosphonic acid derivative
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
C-nitro compound
Carboxylic acid ester
Amino acid or derivatives
Tertiary amine
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Azacycle
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic 1,3-dipolar compound
Secondary aliphatic amine
Oxacycle
Organic oxoazanium
Enamine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic zwitterion
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00025 g/L	ALOGPS
logP	5.35	ALOGPS
logP	5.44	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	2.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	175.4 m³·mol⁻¹	ChemAxon
Polarizability	64.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2000009000-bd26d50dddbe40bd1a8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000006000-adb4c04fcd90295c35cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9011000000-7c9be6cd296b94d66f78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-1000009000-ac55941886d571a34ad6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-9300005000-1d798b40344ead2e9e3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9200000000-c414fd80a35c8cfc0cec	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB09235

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Efonidipine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

119171

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Efonidipine (CHEM017871)

Structure for CHEM017871: Efonidipine