E196-0099 Screening compound: 2-{[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-3-phenethyl-4(3H)-pteridinone

E196-0099 Screening compound: 2-{[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-3-phenethyl-4(3H)-pteridinone
E196-0099 Screening compound: 2-{[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-3-phenethyl-4(3H)-pteridinone alternative view

Chemical Structure Depiction of ChemDiv screening compound E196-0099
2-{[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-3-phenethyl-4(3H)-pteridinone

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

E196-0099

Molecular Formula

C23H17ClN6O2S (C23 H17 ClN6 O2 S)

Compound Name

2-{[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-3-phenethyl-4(3H)-pteridinone

IUPAC name

2-[({7-chloro-4-oxo-4H-pyrido[12-a]pyrimidin-2-yl}methyl)sulfanyl]-3-(2-phenylethyl)-34-dihydropteridin-4-one

SMILES

O=C1N(C=C(C=C2)Cl)C2=NC(CSC(N2CCc3ccccc3)=Nc3nccnc3C2=O)=C1

InChI

InChI=1S/C23H17ClN6O2S/c24-16-6-7-18-27-17(12-19(31)30(18)13-16)14-33-23-28-21-20(25-9-10-26-21)22(32)29(23)11-8-15-4-2-1-3-5-15/h1-7,9-10,12-13H,8,11,14H2

InChI Key

SQXJCZHTDLBVNN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14844588

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.95

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.458

Distribution Coefficient, logD

2.458

Water Solubility, LogSw

-2.83

Polar Surface Area

71.788

Acid Dissociation Constant (pKa)

26.36

Base Dissociation Constant (pKb)

1.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.04

E196-0099 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E196-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E196-0099?
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What is the minimum amount of E196-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E196-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E196-0099
  • 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 E196-0099 available by request