4100-3812 Screening compound: 7-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

4100-3812 Screening compound: 7-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
4100-3812 Screening compound: 7-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-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 4100-3812
7-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-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

4100-3812

Molecular Formula

C21H24N6O5 (C21 H24 N6 O5)

Compound Name

7-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-(2-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(CC(N3CCN(Cc(cc4)cc5c4OCO5)CC3)=O)cn1)C2=O

InChI

InChI=1S/C21H24N6O5/c1-23-19-18(20(29)24(2)21(23)30)27(12-22-19)11-17(28)26-7-5-25(6-8-26)10-14-3-4-15-16(9-14)32-13-31-15/h3-4,9,12H,5-8,10-11,13H2,1-2H3

InChI Key

HMEJVEJQLUSXEB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02862334

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

0.131

Distribution Coefficient, logD

-0.060

Water Solubility, LogSw

-1.69

Polar Surface Area

80.009

Acid Dissociation Constant (pKa)

17.97

Base Dissociation Constant (pKb)

7.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

4100-3812 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 4100-3812 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-3812?
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What is the minimum amount of 4100-3812 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-3812
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-3812
  • 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 4100-3812 available by request