E786-2016 Screening compound: 6-[(5-{[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl}thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione

E786-2016 Screening compound: 6-[(5-{[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl}thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione
E786-2016 Screening compound: 6-[(5-{[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl}thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E786-2016
6-[(5-{[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl}thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-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

E786-2016

Molecular Formula

C22H19FN4O4S2 (C22 H19 FN4 O4 S2)

Compound Name

6-[(5-{[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl}thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione

IUPAC name

6-[(5-{[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl}thiophen-2-yl)methyl]-5H6H7H-pyrrolo[34-b]pyridine-57-dione

SMILES

O=C(c1c2nccc1)N(Cc(s1)ccc1S(N(CC1)CCN1c(cccc1)c1F)(=O)=O)C2=O

InChI

InChI=1S/C22H19FN4O4S2/c23-17-5-1-2-6-18(17)25-10-12-26(13-11-25)33(30,31)19-8-7-15(32-19)14-27-21(28)16-4-3-9-24-20(16)22(27)29/h1-9H,10-14H2

InChI Key

MRGSIQDBZVBPCH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14919053

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.134

Distribution Coefficient, logD

2.134

Water Solubility, LogSw

-2.94

Polar Surface Area

75.089

Acid Dissociation Constant (pKa)

28.26

Base Dissociation Constant (pKb)

0.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

E786-2016 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Cysteine Proteases Inhibitors Library (7839 compounds)

Neuropeptide S Library (2850 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Digestive system
  • Nervous system
Targets:
  • Proteases
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E786-2016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E786-2016?
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What is the minimum amount of E786-2016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E786-2016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E786-2016
  • 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 E786-2016 available by request