6040-4756 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-{4-[(2-phenylethyl)sulfamoyl]phenyl}acetamide

6040-4756 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-{4-[(2-phenylethyl)sulfamoyl]phenyl}acetamide
6040-4756 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-{4-[(2-phenylethyl)sulfamoyl]phenyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6040-4756
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-{4-[(2-phenylethyl)sulfamoyl]phenyl}acetamide

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

6040-4756

Molecular Formula

C23H24N6O5S (C23 H24 N6 O5 S)

Compound Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-{4-[(2-phenylethyl)sulfamoyl]phenyl}acetamide

IUPAC name

2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)-N-{4-[(2-phenylethyl)sulfamoyl]phenyl}acetamide

SMILES

CN(c1c(C(N2C)=O)n(CC(Nc(cc3)ccc3S(NCCc3ccccc3)(=O)=O)=O)cn1)C2=O

InChI

InChI=1S/C23H24N6O5S/c1-27-21-20(22(31)28(2)23(27)32)29(15-24-21)14-19(30)26-17-8-10-18(11-9-17)35(33,34)25-13-12-16-6-4-3-5-7-16/h3-11,15,25H,12-14H2,1-2H3,(H,26,30)

InChI Key

LHKCFNKZGJHPJR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03639940

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.55

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.877

Distribution Coefficient, logD

1.876

Water Solubility, LogSw

-2.78

Polar Surface Area

107.710

Acid Dissociation Constant (pKa)

10.13

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

6040-4756 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 6040-4756 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6040-4756?
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What is the minimum amount of 6040-4756 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6040-4756
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6040-4756
  • 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 6040-4756 available by request