E461-0546 Screening compound: 1-methyl-8-(3-methylphenyl)-3-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

E461-0546 Screening compound: 1-methyl-8-(3-methylphenyl)-3-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
E461-0546 Screening compound: 1-methyl-8-(3-methylphenyl)-3-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E461-0546
1-methyl-8-(3-methylphenyl)-3-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

E461-0546

Molecular Formula

C23H23N5O2 (C23 H23 N5 O2)

Compound Name

1-methyl-8-(3-methylphenyl)-3-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

IUPAC name

1-methyl-8-(3-methylphenyl)-3-(2-phenylethyl)-1H2H3H4H6H7H8H-imidazo[12-g]purine-24-dione

SMILES

Cc1cccc(N2c3nc(N(C)C(N(CCc4ccccc4)C4=O)=O)c4n3CC2)c1

InChI

InChI=1S/C23H23N5O2/c1-16-7-6-10-18(15-16)26-13-14-27-19-20(24-22(26)27)25(2)23(30)28(21(19)29)12-11-17-8-4-3-5-9-17/h3-10,15H,11-14H2,1-2H3

InChI Key

UEHFACRNZIXGJL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05896382

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.392

Distribution Coefficient, logD

4.109

Water Solubility, LogSw

-4.42

Polar Surface Area

45.127

Acid Dissociation Constant (pKa)

22.97

Base Dissociation Constant (pKb)

7.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

E461-0546 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with E461-0546 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E461-0546?
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What is the minimum amount of E461-0546 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E461-0546
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E461-0546
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of E461-0546 available by request