E587-0458 Screening compound: 1-(azepan-1-yl)-2-(3-{[(3-fluorophenyl)methyl]sulfanyl}-1H-indol-1-yl)ethan-1-one

E587-0458 Screening compound: 1-(azepan-1-yl)-2-(3-{[(3-fluorophenyl)methyl]sulfanyl}-1H-indol-1-yl)ethan-1-one
E587-0458 Screening compound: 1-(azepan-1-yl)-2-(3-{[(3-fluorophenyl)methyl]sulfanyl}-1H-indol-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E587-0458
1-(azepan-1-yl)-2-(3-{[(3-fluorophenyl)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

E587-0458

Molecular Formula

C23H25FN2OS (C23 H25 FN2 OS)

Compound Name

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

IUPAC name

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

SMILES

O=C(Cn1c(cccc2)c2c(SCc2cc(F)ccc2)c1)N1CCCCCC1

InChI

InChI=1S/C23H25FN2OS/c24-19-9-7-8-18(14-19)17-28-22-15-26(21-11-4-3-10-20(21)22)16-23(27)25-12-5-1-2-6-13-25/h3-4,7-11,14-15H,1-2,5-6,12-13,16-17H2

InChI Key

ADOHJTHGTPCOSA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05964712

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.53

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

4.754

Distribution Coefficient, logD

4.754

Water Solubility, LogSw

-4.82

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

34.80

E587-0458 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E587-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E587-0458?
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What is the minimum amount of E587-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E587-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E587-0458
  • 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 E587-0458 available by request