P044-0691 Screening compound: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrazine-2,3-dione

P044-0691 Screening compound: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrazine-2,3-dione
P044-0691 Screening compound: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrazine-2,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound P044-0691
1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrazine-2,3-dione

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

P044-0691

Molecular Formula

C21H15ClN4O5 (C21 H15 ClN4 O5)

Compound Name

1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrazine-2,3-dione

IUPAC name

1-{[3-(2H-13-benzodioxol-5-yl)-124-oxadiazol-5-yl]methyl}-4-[(4-chlorophenyl)methyl]-1234-tetrahydropyrazine-23-dione

SMILES

O=C1N(Cc2nc(-c(cc3)cc4c3OCO4)no2)C=CN(Cc(cc2)ccc2Cl)C1=O

InChI

InChI=1S/C21H15ClN4O5/c22-15-4-1-13(2-5-15)10-25-7-8-26(21(28)20(25)27)11-18-23-19(24-31-18)14-3-6-16-17(9-14)30-12-29-16/h1-9H,10-12H2

InChI Key

KXTMQEOOJROYLH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD22595426

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.83

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.565

Distribution Coefficient, logD

2.565

Water Solubility, LogSw

-3.33

Polar Surface Area

79.933

Acid Dissociation Constant (pKa)

29.80

Base Dissociation Constant (pKb)

-2.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

P044-0691 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

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

SmartTM Library (51161 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer

References: we are preparing a list of scientific research reports with P044-0691 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P044-0691?
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What is the minimum amount of P044-0691 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P044-0691
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P044-0691
  • 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 P044-0691 available by request