E786-2127 Screening compound: 6-{[2-(azepane-1-sulfonyl)-4-fluorophenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione

E786-2127 Screening compound: 6-{[2-(azepane-1-sulfonyl)-4-fluorophenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione
E786-2127 Screening compound: 6-{[2-(azepane-1-sulfonyl)-4-fluorophenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E786-2127
6-{[2-(azepane-1-sulfonyl)-4-fluorophenyl]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

E786-2127

Molecular Formula

C20H20FN3O4S (C20 H20 FN3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(c1c2nccc1)N(Cc(ccc(F)c1)c1S(N1CCCCCC1)(=O)=O)C2=O

InChI

InChI=1S/C20H20FN3O4S/c21-15-8-7-14(13-24-19(25)16-6-5-9-22-18(16)20(24)26)17(12-15)29(27,28)23-10-3-1-2-4-11-23/h5-9,12H,1-4,10-11,13H2

InChI Key

IJYQOSMELUVYTO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14919124

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.907

Distribution Coefficient, logD

1.907

Water Solubility, LogSw

-2.84

Polar Surface Area

71.442

Acid Dissociation Constant (pKa)

26.35

Base Dissociation Constant (pKb)

-4.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

E786-2127 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

Neuropeptide S Library (2850 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • 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 E786-2127 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E786-2127?
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What is the minimum amount of E786-2127 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E786-2127
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E786-2127
  • 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 E786-2127 available by request