E587-0399 Screening compound: 2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(3-methylphenyl)acetamide

E587-0399 Screening compound: 2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(3-methylphenyl)acetamide
E587-0399 Screening compound: 2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(3-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E587-0399
2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(3-methylphenyl)acetamide

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

E587-0399

Molecular Formula

C25H29N3O2S (C25 H29 N3 O2 S)

Compound Name

2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(3-methylphenyl)acetamide

IUPAC name

2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(3-methylphenyl)acetamide

SMILES

Cc1cccc(NC(CSc2cn(CC(N3CCCCCC3)=O)c3c2cccc3)=O)c1

InChI

InChI=1S/C25H29N3O2S/c1-19-9-8-10-20(15-19)26-24(29)18-31-23-16-28(22-12-5-4-11-21(22)23)17-25(30)27-13-6-2-3-7-14-27/h4-5,8-12,15-16H,2-3,6-7,13-14,17-18H2,1H3,(H,26,29)

InChI Key

RMUXAJNGMFJLIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05897596

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.390

Distribution Coefficient, logD

4.390

Water Solubility, LogSw

-4.10

Polar Surface Area

41.572

Acid Dissociation Constant (pKa)

12.85

Base Dissociation Constant (pKb)

3.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

E587-0399 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Proteases Annotated Library (2868 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with E587-0399 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E587-0399?
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What is the minimum amount of E587-0399 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E587-0399
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E587-0399
  • 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 E587-0399 available by request