4130-5326 Screening compound: 7-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

4130-5326 Screening compound: 7-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
4130-5326 Screening compound: 7-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4130-5326
7-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-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

4130-5326

Molecular Formula

C20H24N6O3 (C20 H24 N6 O3)

Compound Name

7-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(CC(N3CCN(Cc4ccccc4)CC3)=O)cn1)C2=O

InChI

InChI=1S/C20H24N6O3/c1-22-18-17(19(28)23(2)20(22)29)26(14-21-18)13-16(27)25-10-8-24(9-11-25)12-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3

InChI Key

LJIDGBSOYPFLQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01993464

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.260

Distribution Coefficient, logD

0.245

Water Solubility, LogSw

-1.35

Polar Surface Area

62.893

Acid Dissociation Constant (pKa)

17.97

Base Dissociation Constant (pKb)

5.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

4130-5326 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Nervous system
  • Cardiovascular
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4130-5326 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4130-5326 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4130-5326
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4130-5326
  • 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 4130-5326 available by request