E544-0099 Screening compound: N~1~-(2,3-dimethylphenyl)-2-{[6-(hydroxymethyl)-2-(3-methoxyphenyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}acetamide

E544-0099 Screening compound: N~1~-(2,3-dimethylphenyl)-2-{[6-(hydroxymethyl)-2-(3-methoxyphenyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}acetamide
E544-0099 Screening compound: N~1~-(2,3-dimethylphenyl)-2-{[6-(hydroxymethyl)-2-(3-methoxyphenyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E544-0099
N~1~-(2,3-dimethylphenyl)-2-{[6-(hydroxymethyl)-2-(3-methoxyphenyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}acetamide

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

E544-0099

Molecular Formula

C29H28N4O4S (C29 H28 N4 O4 S)

Compound Name

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

IUPAC name

N-(23-dimethylphenyl)-2-{[11-(hydroxymethyl)-5-(3-methoxyphenyl)-14-methyl-2-oxa-4613-triazatricyclo[8.4.0.0^{38}]tetradeca-1(10)3(8)461113-hexaen-7-yl]sulfanyl}acetamide

SMILES

Cc1cccc(NC(CSc2nc(-c3cc(OC)ccc3)nc3c2Cc(c(CO)cnc2C)c2O3)=O)c1C

InChI

InChI=1S/C29H28N4O4S/c1-16-7-5-10-24(17(16)2)31-25(35)15-38-29-23-12-22-20(14-34)13-30-18(3)26(22)37-28(23)32-27(33-29)19-8-6-9-21(11-19)36-4/h5-11,13,34H,12,14-15H2,1-4H3,(H,31,35)

InChI Key

QXWIOVIWKGRLPS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14897821

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.619

Distribution Coefficient, logD

5.616

Water Solubility, LogSw

-5.36

Polar Surface Area

82.640

Acid Dissociation Constant (pKa)

9.58

Base Dissociation Constant (pKb)

2.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

E544-0099 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Kinases Annotated Library (2415 compounds)

Selective Target Activity Profiling Library (14702 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

References: we are preparing a list of scientific research reports with E544-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E544-0099?
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What is the minimum amount of E544-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E544-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E544-0099
  • 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 E544-0099 available by request