E544-0282 Screening compound: 2-{[2-(4-chlorophenyl)-6-(hydroxymethyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-N~1~-mesitylacetamide

E544-0282 Screening compound: 2-{[2-(4-chlorophenyl)-6-(hydroxymethyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-N~1~-mesitylacetamide
E544-0282 Screening compound: 2-{[2-(4-chlorophenyl)-6-(hydroxymethyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-N~1~-mesitylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E544-0282
2-{[2-(4-chlorophenyl)-6-(hydroxymethyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-N~1~-mesitylacetamide

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

E544-0282

Molecular Formula

C29H27ClN4O3S (C29 H27 ClN4 O3 S)

Compound Name

2-{[2-(4-chlorophenyl)-6-(hydroxymethyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}-N~1~-mesitylacetamide

IUPAC name

2-{[5-(4-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4613-triazatricyclo[8.4.0.0^{38}]tetradeca-1(10)3(8)461113-hexaen-7-yl]sulfanyl}-N-(246-trimethylphenyl)acetamide

SMILES

Cc(cc1C)cc(C)c1NC(CSc1c(Cc(c(CO)cnc2C)c2O2)c2nc(-c(cc2)ccc2Cl)n1)=O

InChI

InChI=1S/C29H27ClN4O3S/c1-15-9-16(2)25(17(3)10-15)32-24(36)14-38-29-23-11-22-20(13-35)12-31-18(4)26(22)37-28(23)33-27(34-29)19-5-7-21(30)8-6-19/h5-10,12,35H,11,13-14H2,1-4H3,(H,32,36)

InChI Key

XKGOFGIMXJESDL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14897869

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.08

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.036

Distribution Coefficient, logD

6.033

Water Solubility, LogSw

-6.16

Polar Surface Area

74.398

Acid Dissociation Constant (pKa)

9.58

Base Dissociation Constant (pKb)

1.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

E544-0282 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Human Proteases Annotated Library (2868 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with E544-0282 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E544-0282?
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What is the minimum amount of E544-0282 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E544-0282
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E544-0282
  • 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 E544-0282 available by request