E642-1085 Screening compound: 4-[(2-{[(3-fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

E642-1085 Screening compound: 4-[(2-{[(3-fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
E642-1085 Screening compound: 4-[(2-{[(3-fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E642-1085
4-[(2-{[(3-fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

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

E642-1085

Molecular Formula

C27H28FN5OS (C27 H28 FN5 OS)

Compound Name

4-[(2-{[(3-fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

IUPAC name

4-[(2-{[(3-fluorophenyl)methyl]sulfanyl}-3H-imidazo[45-b]pyridin-3-yl)methyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

SMILES

O=C(c1ccc(Cn2c(SCc3cc(F)ccc3)nc3c2nccc3)cc1)NCCN1CCCC1

InChI

InChI=1S/C27H28FN5OS/c28-23-6-3-5-21(17-23)19-35-27-31-24-7-4-12-29-25(24)33(27)18-20-8-10-22(11-9-20)26(34)30-13-16-32-14-1-2-15-32/h3-12,17H,1-2,13-16,18-19H2,(H,30,34)

InChI Key

KZJLIQHFVYKQAJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14906809

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.240

Distribution Coefficient, logD

2.832

Water Solubility, LogSw

-4.32

Polar Surface Area

48.987

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

8.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

E642-1085 in Drug Discovery

Included in Screening Libraries

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

Epigenetics Focused Set (26518 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with E642-1085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E642-1085?
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What is the minimum amount of E642-1085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E642-1085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E642-1085
  • 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 E642-1085 available by request