C561-0488 Screening compound: ethyl 3-[4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzoate

C561-0488 Screening compound: ethyl 3-[4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzoate
C561-0488 Screening compound: ethyl 3-[4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0488
ethyl 3-[4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzoate

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

C561-0488

Molecular Formula

C22H24N2O6S (C22 H24 N2 O6 S)

Compound Name

ethyl 3-[4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]benzoate

IUPAC name

ethyl 3-[(2S)-4-methanesulfonyl-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)butanamido]benzoate

SMILES

CCOC(c1cccc(NC(C(CCS(C)(=O)=O)N(Cc2c3cccc2)C3=O)=O)c1)=O

InChI

InChI=1S/C22H24N2O6S/c1-3-30-22(27)15-8-6-9-17(13-15)23-20(25)19(11-12-31(2,28)29)24-14-16-7-4-5-10-18(16)21(24)26/h4-10,13,19H,3,11-12,14H2,1-2H3,(H,23,25)/t19-/m0/s1

InChI Key

YWIAOJXTMQRRPN-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.51

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.260

Distribution Coefficient, logD

2.260

Water Solubility, LogSw

-3.10

Polar Surface Area

89.105

Acid Dissociation Constant (pKa)

11.76

Base Dissociation Constant (pKb)

-1.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

C561-0488 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Anticancer Library (62698 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Epigenetics Focused Set (26518 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C561-0488 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0488?
Check Price and Availability of C561-0488, 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 C561-0488 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0488
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0488
  • 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 C561-0488 available by request