E544-0858 Screening compound: {2-(4-chlorophenyl)-4-[(2,5-dimethylbenzyl)sulfanyl]-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-6-yl}methanol

E544-0858 Screening compound: {2-(4-chlorophenyl)-4-[(2,5-dimethylbenzyl)sulfanyl]-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-6-yl}methanol
E544-0858 Screening compound: {2-(4-chlorophenyl)-4-[(2,5-dimethylbenzyl)sulfanyl]-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-6-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound E544-0858
{2-(4-chlorophenyl)-4-[(2,5-dimethylbenzyl)sulfanyl]-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-6-yl}methanol

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

E544-0858

Molecular Formula

C27H24ClN3O2S (C27 H24 ClN3 O2 S)

Compound Name

{2-(4-chlorophenyl)-4-[(2,5-dimethylbenzyl)sulfanyl]-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-6-yl}methanol

IUPAC name

[5-(4-chlorophenyl)-7-{[(25-dimethylphenyl)methyl]sulfanyl}-14-methyl-2-oxa-4613-triazatricyclo[8.4.0.0^{38}]tetradeca-1(10)3(8)461113-hexaen-11-yl]methanol

SMILES

Cc1cc(CSc2c(Cc(c(CO)cnc3C)c3O3)c3nc(-c(cc3)ccc3Cl)n2)c(C)cc1

InChI

InChI=1S/C27H24ClN3O2S/c1-15-4-5-16(2)19(10-15)14-34-27-23-11-22-20(13-32)12-29-17(3)24(22)33-26(23)30-25(31-27)18-6-8-21(28)9-7-18/h4-10,12,32H,11,13-14H2,1-3H3

InChI Key

CTTNYWPSBBAPJG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14898028

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.03

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.352

Distribution Coefficient, logD

7.349

Water Solubility, LogSw

-6.53

Polar Surface Area

52.644

Acid Dissociation Constant (pKa)

9.58

Base Dissociation Constant (pKb)

3.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

E544-0858 in Drug Discovery

Included in Screening Libraries

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 E544-0858 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E544-0858?
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What is the minimum amount of E544-0858 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E544-0858
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E544-0858
  • 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 E544-0858 available by request