E612-1041 Screening compound: 4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]butanamide

E612-1041 Screening compound: 4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
E612-1041 Screening compound: 4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E612-1041
4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]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

E612-1041

Molecular Formula

C20H19F3N2O4S (C20 H19 F3 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CS(CCC(C(Nc1cc(C(F)(F)F)ccc1)=O)N(Cc1c2cccc1)C2=O)(=O)=O

InChI

InChI=1S/C20H19F3N2O4S/c1-30(28,29)10-9-17(25-12-13-5-2-3-8-16(13)19(25)27)18(26)24-15-7-4-6-14(11-15)20(21,22)23/h2-8,11,17H,9-10,12H2,1H3,(H,24,26)/t17-/m0/s1

InChI Key

CDVWEKIDQRHBOY-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14903628

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.521

Distribution Coefficient, logD

2.519

Water Solubility, LogSw

-3.22

Polar Surface Area

68.351

Acid Dissociation Constant (pKa)

9.93

Base Dissociation Constant (pKb)

-0.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

E612-1041 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with E612-1041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E612-1041?
Check Price and Availability of E612-1041, 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 E612-1041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E612-1041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E612-1041
  • 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 E612-1041 available by request