E786-2189 Screening compound: 2-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-5-fluoro-N-[(3-methoxyphenyl)methyl]benzene-1-sulfonamide

E786-2189 Screening compound: 2-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-5-fluoro-N-[(3-methoxyphenyl)methyl]benzene-1-sulfonamide
E786-2189 Screening compound: 2-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-5-fluoro-N-[(3-methoxyphenyl)methyl]benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E786-2189
2-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-5-fluoro-N-[(3-methoxyphenyl)methyl]benzene-1-sulfonamide

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

E786-2189

Molecular Formula

C22H18FN3O5S (C22 H18 FN3 O5 S)

Compound Name

2-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-5-fluoro-N-[(3-methoxyphenyl)methyl]benzene-1-sulfonamide

IUPAC name

2-({57-dioxo-5H6H7H-pyrrolo[34-b]pyridin-6-yl}methyl)-5-fluoro-N-[(3-methoxyphenyl)methyl]benzene-1-sulfonamide

SMILES

COc1cccc(CNS(c2c(CN(C(c3c4nccc3)=O)C4=O)ccc(F)c2)(=O)=O)c1

InChI

InChI=1S/C22H18FN3O5S/c1-31-17-5-2-4-14(10-17)12-25-32(29,30)19-11-16(23)8-7-15(19)13-26-21(27)18-6-3-9-24-20(18)22(26)28/h2-11,25H,12-13H2,1H3

InChI Key

GKRFBLPZDVILKU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14919152

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.47

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.087

Distribution Coefficient, logD

2.087

Water Solubility, LogSw

-3.05

Polar Surface Area

88.702

Acid Dissociation Constant (pKa)

10.36

Base Dissociation Constant (pKb)

-4.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

E786-2189 in Drug Discovery

Included in Screening Libraries

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 E786-2189 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E786-2189?
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What is the minimum amount of E786-2189 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E786-2189
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E786-2189
  • 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 E786-2189 available by request