E461-0602 Screening compound: 3-[(2-chloro-6-fluorophenyl)methyl]-8-(4-ethylphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

E461-0602 Screening compound: 3-[(2-chloro-6-fluorophenyl)methyl]-8-(4-ethylphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
E461-0602 Screening compound: 3-[(2-chloro-6-fluorophenyl)methyl]-8-(4-ethylphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E461-0602
3-[(2-chloro-6-fluorophenyl)methyl]-8-(4-ethylphenyl)-1-methyl-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

E461-0602

Molecular Formula

C23H21ClFN5O2 (C23 H21 ClFN5 O2)

Compound Name

3-[(2-chloro-6-fluorophenyl)methyl]-8-(4-ethylphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

IUPAC name

3-[(2-chloro-6-fluorophenyl)methyl]-8-(4-ethylphenyl)-1-methyl-1H2H3H4H6H7H8H-imidazo[12-g]purine-24-dione

SMILES

CCc(cc1)ccc1N1c2nc(N(C)C(N(Cc(c(F)ccc3)c3Cl)C3=O)=O)c3n2CC1

InChI

InChI=1S/C23H21ClFN5O2/c1-3-14-7-9-15(10-8-14)28-11-12-29-19-20(26-22(28)29)27(2)23(32)30(21(19)31)13-16-17(24)5-4-6-18(16)25/h4-10H,3,11-13H2,1-2H3

InChI Key

KJRGTDHYKKQBTD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05896412

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.9

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

5.170

Distribution Coefficient, logD

4.745

Water Solubility, LogSw

-5.56

Polar Surface Area

45.149

Acid Dissociation Constant (pKa)

22.97

Base Dissociation Constant (pKb)

7.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

E461-0602 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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 E461-0602 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E461-0602?
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What is the minimum amount of E461-0602 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E461-0602
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E461-0602
  • 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 E461-0602 available by request