D226-0144 Screening compound: 3-methyl-7-[(4-methylphenyl)methyl]-8-[(4-methylpyrimidin-2-yl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

D226-0144 Screening compound: 3-methyl-7-[(4-methylphenyl)methyl]-8-[(4-methylpyrimidin-2-yl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
D226-0144 Screening compound: 3-methyl-7-[(4-methylphenyl)methyl]-8-[(4-methylpyrimidin-2-yl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D226-0144
3-methyl-7-[(4-methylphenyl)methyl]-8-[(4-methylpyrimidin-2-yl)sulfanyl]-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

D226-0144

Molecular Formula

C19H18N6O2S (C19 H18 N6 O2 S)

Compound Name

3-methyl-7-[(4-methylphenyl)methyl]-8-[(4-methylpyrimidin-2-yl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

3-methyl-7-[(4-methylphenyl)methyl]-8-[(4-methylpyrimidin-2-yl)sulfanyl]-2367-tetrahydro-1H-purine-26-dione

SMILES

Cc1ccc(Cn2c(Sc3nc(C)ccn3)nc(N(C)C(N3)=O)c2C3=O)cc1

InChI

InChI=1S/C19H18N6O2S/c1-11-4-6-13(7-5-11)10-25-14-15(24(3)18(27)23-16(14)26)22-19(25)28-17-20-9-8-12(2)21-17/h4-9H,10H2,1-3H3,(H,23,26,27)

InChI Key

ZUDSDSAPUBDTBL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05241044

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.412

Distribution Coefficient, logD

3.411

Water Solubility, LogSw

-3.60

Polar Surface Area

69.460

Acid Dissociation Constant (pKa)

10.60

Base Dissociation Constant (pKb)

2.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

D226-0144 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

C-Met Library (15277 compounds)

Dark Chemical Matter Library (18430 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
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D226-0144 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D226-0144?
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What is the minimum amount of D226-0144 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D226-0144
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D226-0144
  • 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 D226-0144 available by request