E587-0554 Screening compound: 2-[3-(benzylsulfanyl)-1H-indol-1-yl]-1-(4-methylpiperidin-1-yl)ethan-1-one

E587-0554 Screening compound: 2-[3-(benzylsulfanyl)-1H-indol-1-yl]-1-(4-methylpiperidin-1-yl)ethan-1-one
E587-0554 Screening compound: 2-[3-(benzylsulfanyl)-1H-indol-1-yl]-1-(4-methylpiperidin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E587-0554
2-[3-(benzylsulfanyl)-1H-indol-1-yl]-1-(4-methylpiperidin-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

E587-0554

Molecular Formula

C23H26N2OS (C23 H26 N2 OS)

Compound Name

2-[3-(benzylsulfanyl)-1H-indol-1-yl]-1-(4-methylpiperidin-1-yl)ethan-1-one

IUPAC name

2-[3-(benzylsulfanyl)-1H-indol-1-yl]-1-(4-methylpiperidin-1-yl)ethan-1-one

SMILES

CC(CC1)CCN1C(Cn1c(cccc2)c2c(SCc2ccccc2)c1)=O

InChI

InChI=1S/C23H26N2OS/c1-18-11-13-24(14-12-18)23(26)16-25-15-22(20-9-5-6-10-21(20)25)27-17-19-7-3-2-4-8-19/h2-10,15,18H,11-14,16-17H2,1H3

InChI Key

XEXGNBHVJXAXCE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05964808

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.54

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

4.189

Distribution Coefficient, logD

4.189

Water Solubility, LogSw

-3.96

Polar Surface Area

18.091

Acid Dissociation Constant (pKa)

23.10

Base Dissociation Constant (pKb)

3.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

E587-0554 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Human Kinases Annotated Library (2415 compounds)

MCL1 Targeted Library (12200 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with E587-0554 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E587-0554?
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What is the minimum amount of E587-0554 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E587-0554
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E587-0554
  • 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 E587-0554 available by request