S448-0526 Screening compound: ethyl 2-{7-[(3-chlorophenyl)methyl]-3,8-dioxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl}acetate

S448-0526 Screening compound: ethyl 2-{7-[(3-chlorophenyl)methyl]-3,8-dioxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl}acetate
S448-0526 Screening compound: ethyl 2-{7-[(3-chlorophenyl)methyl]-3,8-dioxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound S448-0526
ethyl 2-{7-[(3-chlorophenyl)methyl]-3,8-dioxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl}acetate

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

S448-0526

Molecular Formula

C16H17ClN4O4 (C16 H17 ClN4 O4)

Compound Name

ethyl 2-{7-[(3-chlorophenyl)methyl]-3,8-dioxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl}acetate

IUPAC name

ethyl 2-{7-[(3-chlorophenyl)methyl]-38-dioxo-2H3H5H6H7H8H-[124]triazolo[43-a]pyrazin-2-yl}acetate

SMILES

CCOC(CN1N=C(C(N(Cc2cccc(Cl)c2)CC2)=O)N2C1=O)=O

InChI

InChI=1S/C16H17ClN4O4/c1-2-25-13(22)10-21-16(24)20-7-6-19(15(23)14(20)18-21)9-11-4-3-5-12(17)8-11/h3-5,8H,2,6-7,9-10H2,1H3

InChI Key

MOGNMPRUEKTALH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29006411

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.79

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.844

Distribution Coefficient, logD

1.844

Water Solubility, LogSw

-2.52

Polar Surface Area

69.062

Acid Dissociation Constant (pKa)

18.77

Base Dissociation Constant (pKb)

-0.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

S448-0526 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S448-0526 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S448-0526?
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What is the minimum amount of S448-0526 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S448-0526
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S448-0526
  • 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 S448-0526 available by request