E587-0468 Screening compound: 1-(azepan-1-yl)-2-(3-{[(4-methylphenyl)methyl]sulfanyl}-1H-indol-1-yl)ethan-1-one

E587-0468 Screening compound: 1-(azepan-1-yl)-2-(3-{[(4-methylphenyl)methyl]sulfanyl}-1H-indol-1-yl)ethan-1-one
E587-0468 Screening compound: 1-(azepan-1-yl)-2-(3-{[(4-methylphenyl)methyl]sulfanyl}-1H-indol-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E587-0468
1-(azepan-1-yl)-2-(3-{[(4-methylphenyl)methyl]sulfanyl}-1H-indol-1-yl)ethan-1-one

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

E587-0468

Molecular Formula

C24H28N2OS (C24 H28 N2 OS)

Compound Name

1-(azepan-1-yl)-2-(3-{[(4-methylphenyl)methyl]sulfanyl}-1H-indol-1-yl)ethan-1-one

IUPAC name

1-(azepan-1-yl)-2-(3-{[(4-methylphenyl)methyl]sulfanyl}-1H-indol-1-yl)ethan-1-one

SMILES

Cc1ccc(CSc2cn(CC(N3CCCCCC3)=O)c3c2cccc3)cc1

InChI

InChI=1S/C24H28N2OS/c1-19-10-12-20(13-11-19)18-28-23-16-26(22-9-5-4-8-21(22)23)17-24(27)25-14-6-2-3-7-15-25/h4-5,8-13,16H,2-3,6-7,14-15,17-18H2,1H3

InChI Key

MIDFNVONVRZKFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05964722

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.57

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.778

Distribution Coefficient, logD

4.778

Water Solubility, LogSw

-4.50

Polar Surface Area

18.422

Acid Dissociation Constant (pKa)

23.10

Base Dissociation Constant (pKb)

3.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

E587-0468 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E587-0468 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E587-0468?
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What is the minimum amount of E587-0468 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E587-0468
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E587-0468
  • 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 E587-0468 available by request