D468-1113 Screening compound: 4-{[(4-chlorophenyl)methyl]sulfanyl}-1-(4-ethoxyphenyl)-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one

D468-1113 Screening compound: 4-{[(4-chlorophenyl)methyl]sulfanyl}-1-(4-ethoxyphenyl)-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one
D468-1113 Screening compound: 4-{[(4-chlorophenyl)methyl]sulfanyl}-1-(4-ethoxyphenyl)-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D468-1113
4-{[(4-chlorophenyl)methyl]sulfanyl}-1-(4-ethoxyphenyl)-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one

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

D468-1113

Molecular Formula

C22H21ClN2O2S (C22 H21 ClN2 O2 S)

Compound Name

4-{[(4-chlorophenyl)methyl]sulfanyl}-1-(4-ethoxyphenyl)-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one

IUPAC name

4-{[(4-chlorophenyl)methyl]sulfanyl}-1-(4-ethoxyphenyl)-1H2H5H6H7H-cyclopenta[d]pyrimidin-2-one

SMILES

CCOc(cc1)ccc1N(C(CCC1)=C1C(SCc(cc1)ccc1Cl)=N1)C1=O

InChI

InChI=1S/C22H21ClN2O2S/c1-2-27-18-12-10-17(11-13-18)25-20-5-3-4-19(20)21(24-22(25)26)28-14-15-6-8-16(23)9-7-15/h6-13H,2-5,14H2,1H3

InChI Key

ZOXOSPLNLJWRQG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12920059

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.94

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.632

Distribution Coefficient, logD

4.632

Water Solubility, LogSw

-4.69

Polar Surface Area

30.998

Acid Dissociation Constant (pKa)

21.45

Base Dissociation Constant (pKb)

3.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

D468-1113 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with D468-1113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D468-1113?
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What is the minimum amount of D468-1113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D468-1113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D468-1113
  • 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 D468-1113 available by request