E612-1155 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

E612-1155 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
E612-1155 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E612-1155
N-[2-(1H-indol-3-yl)ethyl]-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

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

E612-1155

Molecular Formula

C23H25N3O4S (C23 H25 N3 O4 S)

Compound Name

N-[2-(1H-indol-3-yl)ethyl]-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

IUPAC name

N-[2-(1H-indol-3-yl)ethyl]-4-methanesulfonyl-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)butanamide

SMILES

CS(CCC(C(NCCc1c[nH]c2c1cccc2)=O)N(Cc1c2cccc1)C2=O)(=O)=O

InChI

InChI=1S/C23H25N3O4S/c1-31(29,30)13-11-21(26-15-17-6-2-3-8-19(17)23(26)28)22(27)24-12-10-16-14-25-20-9-5-4-7-18(16)20/h2-9,14,21,25H,10-13,15H2,1H3,(H,24,27)/t21-/m0/s1

InChI Key

WKWIUTPQMNEXFY-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14903692

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.603

Distribution Coefficient, logD

1.603

Water Solubility, LogSw

-2.63

Polar Surface Area

79.386

Acid Dissociation Constant (pKa)

14.13

Base Dissociation Constant (pKb)

-0.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

E612-1155 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

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

CORONAVIRUS Library (20774 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E612-1155 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E612-1155?
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What is the minimum amount of E612-1155 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E612-1155
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E612-1155
  • 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 E612-1155 available by request