S020-0431 Screening compound: ethyl 3-methyl-5-({4-oxo-1H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}sulfonyl)-1-benzofuran-2-carboxylate

S020-0431 Screening compound: ethyl 3-methyl-5-({4-oxo-1H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}sulfonyl)-1-benzofuran-2-carboxylate
S020-0431 Screening compound: ethyl 3-methyl-5-({4-oxo-1H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}sulfonyl)-1-benzofuran-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound S020-0431
ethyl 3-methyl-5-({4-oxo-1H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}sulfonyl)-1-benzofuran-2-carboxylate

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

S020-0431

Molecular Formula

C19H19N3O6S (C19 H19 N3 O6 S)

Compound Name

ethyl 3-methyl-5-({4-oxo-1H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}sulfonyl)-1-benzofuran-2-carboxylate

IUPAC name

ethyl 3-methyl-5-({4-oxo-1H4H5H6H7H8H-pyrido[34-d]pyrimidin-7-yl}sulfonyl)-1-benzofuran-2-carboxylate

SMILES

CCOC(c1c(C)c(cc(cc2)S(N(CC3)CC(NC=N4)=C3C4=O)(=O)=O)c2o1)=O

InChI

InChI=1S/C19H19N3O6S/c1-3-27-19(24)17-11(2)14-8-12(4-5-16(14)28-17)29(25,26)22-7-6-13-15(9-22)20-10-21-18(13)23/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,20,21,23)

InChI Key

LFOUVJUNUJTEDR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29031547

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.44

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.917

Distribution Coefficient, logD

0.722

Water Solubility, LogSw

-2.78

Polar Surface Area

96.637

Acid Dissociation Constant (pKa)

6.23

Base Dissociation Constant (pKb)

1.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

S020-0431 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S020-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S020-0431?
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What is the minimum amount of S020-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S020-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S020-0431
  • 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 S020-0431 available by request