J087-0576 Screening compound: 3-(2,3-dihydro-1H-indol-1-yl)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione

J087-0576 Screening compound: 3-(2,3-dihydro-1H-indol-1-yl)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione
J087-0576 Screening compound: 3-(2,3-dihydro-1H-indol-1-yl)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound J087-0576
3-(2,3-dihydro-1H-indol-1-yl)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione

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

J087-0576

Molecular Formula

C21H20N2O4S (C21 H20 N2 O4 S)

Compound Name

3-(2,3-dihydro-1H-indol-1-yl)-2-(morpholinocarbonyl)-1H-1-benzothiophene-1,1-dione

IUPAC name

3-(23-dihydro-1H-indol-1-yl)-2-(morpholine-4-carbonyl)-1lambda6-benzothiophene-11-dione

SMILES

O=C(C(S(c1c2cccc1)(=O)=O)=C2N(CC1)c2c1cccc2)N1CCOCC1

InChI

InChI=1S/C21H20N2O4S/c24-21(22-11-13-27-14-12-22)20-19(16-6-2-4-8-18(16)28(20,25)26)23-10-9-15-5-1-3-7-17(15)23/h1-8H,9-14H2

InChI Key

RWMSDCVWTXKBDQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09476420

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.228

Distribution Coefficient, logD

2.228

Water Solubility, LogSw

-2.73

Polar Surface Area

56.463

Acid Dissociation Constant (pKa)

25.87

Base Dissociation Constant (pKb)

-2.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

J087-0576 in Drug Discovery

Included in Screening Libraries

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

Targeted Diversity Library (40567 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J087-0576 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J087-0576?
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What is the minimum amount of J087-0576 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J087-0576
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J087-0576
  • 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 J087-0576 available by request