CAS 20153-98-4|ASTA C 4898|N,N′-bis(3-[3,4,5-Trimethoxybenzoyloxy]propyl)homopiperazine dihydrochloride|Cormelian|Dilazep dihydrochloride|dilazep dihydrochloride|3-{4-[3-(3,4,5-trimethoxybenzoyloxy...

General Information

Structure

Molecular Formula

C₃₁H₄₆Cl₂N₂O₁₀

Molecular Mass

677.61034

Exact Mass

676.25295104

Charge

InChI

InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H

InChIKey

VILIWRRWAWKXRW-UHFFFAOYSA-N

Canonic Smiles

COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC.Cl.Cl

Isomeric Smiles

COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(c(c(c1)OC)OC)OC.Cl.Cl

Calculated Properties

JChem

LogD (pH = 7.4)

1.14

LogD (pH = 5.5)

-0.47

Log P

2.88

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

9.14

Polar Surface Area

114.46

Polarizability

65.49

Molar Refractivity

161.64

LOG S

-3.17

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

ASTA C 4898CormelianN,N′-bis(3-[3,4,5-Trimethoxybenzoyloxy]propyl)homopiperazine dihydrochlorideDilazep dihydrochloridedilazep dihydrochloridedilazep 2HClAS 05(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)--hydrogen chloride (1/2)K-2851,4-bis{3-[(3,4,5-trimethoxybenzoyl)oxy]propyl}-1,4-diazepane-1,4-diium dichloride1,4-bis[3-(3,4,5-trimethoxybenzoyloxy)propyl]homopiperazine dihydrochlorideASTA C 48981,4-bis{3-[(3,4,5-trimethoxybenzoyl)oxy]propyl}-1,4-diazepanediium dichlorideN,N'-bis(3-[3,4,5-trimethoxybenzoyloxy]propyl)homopiperazine dihydrochlorideASTA C

IUPAC Traditional name

dilazep dihydrochloride

IUPAC name

3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate dihydrochloride

Brand Name

CoratolineCormelianLabitanCornelianComelian

Names and Identifiers

Registration numbers

MDL Number

MFCD00133267

PubChem SID

24278372162228246223441706

EC Number

243-548-8

CAS Number

20153-98-4

PubChem CID

6419915

PubMed Citation Links

858370185870061156035940875471238091780221064087546153868244057705118348772354833108675476674642272409010937516162024811340355

SureChEMBL Database

KEGG ID

ACToR Database

CHEMBL

CHEBI ID

Registration numbers

Properties

Pharmacology Properties

Gene Information

human ... ADORA1(134), ADORA2A(135), ADORA2B(136), ADORA3(140)

Physical Property

Solubility

H2O: soluble10 mg/mL

Apperance

white powder

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

D5294

Biochem/physiol Actions
Adenosine uptake inhibitor; coronary and cerebral vasodilator; suppresses effects of ischemia; antiplatelet agent.

ChEBI

CHEBI:31493

The dihydrochloride salt of dilazep. It inhibits adenosine uptake, ischemic damage, platelet aggregation, and membrane transport of nucleosides.

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Academic Data

Commercial Catalog

Names and Identifiers

Synonyms

IUPAC Traditional name

dilazep dihydrochloride

IUPAC name

3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate dihydrochloride

Brand Name

CoratolineCormelianLabitanCornelianComelian

Registration numbers

MDL Number

MFCD00133267

PubChem SID

24278372162228246223441706

EC Number

243-548-8

CAS Number

20153-98-4

PubChem CID

6419915

PubMed Citation Links

858370185870061156035940875471238091780221064087546153868244057705118348772354833108675476674642272409010937516162024811340355

SureChEMBL Database

KEGG ID

ACToR Database

CHEMBL

CHEBI ID

Properties

Pharmacology Properties

Gene Information

human ... ADORA1(134), ADORA2A(135), ADORA2B(136), ADORA3(140)

Physical Property

Solubility

H2O: soluble10 mg/mL

Apperance

white powder

Molecule Details

Sigma Aldrich

D5294

Biochem/physiol Actions
Adenosine uptake inhibitor; coronary and cerebral vasodilator; suppresses effects of ischemia; antiplatelet agent.

ChEBI

CHEBI:31493

The dihydrochloride salt of dilazep. It inhibits adenosine uptake, ischemic damage, platelet aggregation, and membrane transport of nucleosides.

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:133969