E612-1145 Screening compound: 4-methanesulfonyl-N-[(3-methoxyphenyl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

E612-1145 Screening compound: 4-methanesulfonyl-N-[(3-methoxyphenyl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
E612-1145 Screening compound: 4-methanesulfonyl-N-[(3-methoxyphenyl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E612-1145
4-methanesulfonyl-N-[(3-methoxyphenyl)methyl]-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

E612-1145

Molecular Formula

C21H24N2O5S (C21 H24 N2 O5 S)

Compound Name

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

IUPAC name

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

SMILES

COc1cccc(CNC(C(CCS(C)(=O)=O)N(Cc2c3cccc2)C3=O)=O)c1

InChI

InChI=1S/C21H24N2O5S/c1-28-17-8-5-6-15(12-17)13-22-20(24)19(10-11-29(2,26)27)23-14-16-7-3-4-9-18(16)21(23)25/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,22,24)/t19-/m0/s1

InChI Key

TXCNUPFAROWIRU-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14903686

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.175

Distribution Coefficient, logD

1.175

Water Solubility, LogSw

-2.49

Polar Surface Area

77.217

Acid Dissociation Constant (pKa)

13.32

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

E612-1145 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

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

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with E612-1145 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E612-1145?
Check Price and Availability of E612-1145, 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 E612-1145 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E612-1145
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E612-1145
  • 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 E612-1145 available by request