E587-0437 Screening compound: methyl 4-[2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)acetamido]benzoate

E587-0437 Screening compound: methyl 4-[2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)acetamido]benzoate
E587-0437 Screening compound: methyl 4-[2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E587-0437
methyl 4-[2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)acetamido]benzoate

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

E587-0437

Molecular Formula

C26H29N3O4S (C26 H29 N3 O4 S)

Compound Name

methyl 4-[2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)acetamido]benzoate

IUPAC name

methyl 4-[2-({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)acetamido]benzoate

SMILES

COC(c(cc1)ccc1NC(CSc1cn(CC(N2CCCCCC2)=O)c2c1cccc2)=O)=O

InChI

InChI=1S/C26H29N3O4S/c1-33-26(32)19-10-12-20(13-11-19)27-24(30)18-34-23-16-29(22-9-5-4-8-21(22)23)17-25(31)28-14-6-2-3-7-15-28/h4-5,8-13,16H,2-3,6-7,14-15,17-18H2,1H3,(H,27,30)

InChI Key

WIVJHOZQAVTUTJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05964691

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.121

Distribution Coefficient, logD

4.121

Water Solubility, LogSw

-3.96

Polar Surface Area

62.746

Acid Dissociation Constant (pKa)

10.98

Base Dissociation Constant (pKb)

3.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

E587-0437 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Proteases Annotated Library (2868 compounds)

MCL1 Targeted Library (12200 compounds)

SH2 Library (10483 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
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with E587-0437 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E587-0437?
Check Price and Availability of E587-0437, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E587-0437 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E587-0437
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E587-0437
  • 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 E587-0437 available by request