C561-3260 Screening compound: 9-(1,3-BENZODIOXOL-5-YL)-2-(4-ETHOXYPHENYL)-7-ETHYL-8-OXO-8,9-DIHYDRO-7H-PURINE-6-CARBOXAMIDE

C561-3260 Screening compound: 9-(1,3-BENZODIOXOL-5-YL)-2-(4-ETHOXYPHENYL)-7-ETHYL-8-OXO-8,9-DIHYDRO-7H-PURINE-6-CARBOXAMIDE
C561-3260 Screening compound: 9-(1,3-BENZODIOXOL-5-YL)-2-(4-ETHOXYPHENYL)-7-ETHYL-8-OXO-8,9-DIHYDRO-7H-PURINE-6-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-3260
9-(1,3-BENZODIOXOL-5-YL)-2-(4-ETHOXYPHENYL)-7-ETHYL-8-OXO-8,9-DIHYDRO-7H-PURINE-6-CARBOXAMIDE

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

C561-3260

Molecular Formula

C23H21N5O5 (C23 H21 N5 O5)

Compound Name

9-(1,3-BENZODIOXOL-5-YL)-2-(4-ETHOXYPHENYL)-7-ETHYL-8-OXO-8,9-DIHYDRO-7H-PURINE-6-CARBOXAMIDE

IUPAC name

n/a

SMILES

CCN(c1c(N2c(cc3)cc4c3OCO4)nc(-c(cc3)ccc3OCC)nc1C(N)=O)C2=O

InChI

InChI=1S/C23H21N5O5/c1-3-27-19-18(20(24)29)25-21(13-5-8-15(9-6-13)31-4-2)26-22(19)28(23(27)30)14-7-10-16-17(11-14)33-12-32-16/h5-11H,3-4,12H2,1-2H3,(H2,24,29)

InChI Key

WIYAQYMMERBMQB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26965114

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.181

Distribution Coefficient, logD

4.181

Water Solubility, LogSw

-4.42

Polar Surface Area

97.042

Acid Dissociation Constant (pKa)

13.04

Base Dissociation Constant (pKb)

-1.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

C561-3260 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Antimitotic Tubulin Library (17355 compounds)

Chelators targeting matrix metalloproteinases library (8930 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
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Kinases
  • Proteases

References: we are preparing a list of scientific research reports with C561-3260 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-3260?
Check Price and Availability of C561-3260, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C561-3260 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-3260
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-3260
  • 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 C561-3260 available by request