3462-0345 Screening compound: 8-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

3462-0345 Screening compound: 8-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3462-0345 Screening compound: 8-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3462-0345
8-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}-1,3,7-trimethyl-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

3462-0345

Molecular Formula

C21H19ClN4O2S (C21 H19 ClN4 O2 S)

Compound Name

8-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

8-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}-137-trimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

Cn1c(SC(c2ccccc2)c(cc2)ccc2Cl)nc(N(C)C(N2C)=O)c1C2=O

InChI

InChI=1S/C21H19ClN4O2S/c1-24-16-18(25(2)21(28)26(3)19(16)27)23-20(24)29-17(13-7-5-4-6-8-13)14-9-11-15(22)12-10-14/h4-12,17H,1-3H3/t17-/m0/s1

InChI Key

QAFDYJAGICFNBJ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD01603826

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.269

Distribution Coefficient, logD

5.269

Water Solubility, LogSw

-6.08

Polar Surface Area

43.825

Acid Dissociation Constant (pKa)

20.16

Base Dissociation Constant (pKb)

3.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

3462-0345 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3462-0345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3462-0345?
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What is the minimum amount of 3462-0345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3462-0345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3462-0345
  • 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 3462-0345 available by request