E587-0646 Screening compound: 2-({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide

E587-0646 Screening compound: 2-({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
E587-0646 Screening compound: 2-({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E587-0646
2-({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)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

E587-0646

Molecular Formula

C22H26N4O4S (C22 H26 N4 O4 S)

Compound Name

2-({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide

IUPAC name

2-({1-[2-(26-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-(5-methyl-12-oxazol-3-yl)acetamide

SMILES

CC(C1)OC(C)CN1C(Cn1c(cccc2)c2c(SCC(Nc2noc(C)c2)=O)c1)=O

InChI

InChI=1S/C22H26N4O4S/c1-14-8-20(24-30-14)23-21(27)13-31-19-11-25(18-7-5-4-6-17(18)19)12-22(28)26-9-15(2)29-16(3)10-26/h4-8,11,15-16H,9-10,12-13H2,1-3H3,(H,23,24,27)

InChI Key

OIRTUHUHZLOPOZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05964900

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.288

Distribution Coefficient, logD

2.263

Water Solubility, LogSw

-2.85

Polar Surface Area

69.969

Acid Dissociation Constant (pKa)

8.62

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.90

E587-0646 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E587-0646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E587-0646?
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What is the minimum amount of E587-0646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E587-0646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E587-0646
  • 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 E587-0646 available by request