C561-0491 Screening compound: N-(3-chloro-4-methoxyphenyl)-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

C561-0491 Screening compound: N-(3-chloro-4-methoxyphenyl)-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
C561-0491 Screening compound: N-(3-chloro-4-methoxyphenyl)-4-methanesulfonyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0491
N-(3-chloro-4-methoxyphenyl)-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

C561-0491

Molecular Formula

C20H21ClN2O5S (C20 H21 ClN2 O5 S)

Compound Name

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

IUPAC name

(2S)-N-(3-chloro-4-methoxyphenyl)-4-methanesulfonyl-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)butanamide

SMILES

COc(ccc(NC(C(CCS(C)(=O)=O)N(Cc1c2cccc1)C2=O)=O)c1)c1Cl

InChI

InChI=1S/C20H21ClN2O5S/c1-28-18-8-7-14(11-16(18)21)22-19(24)17(9-10-29(2,26)27)23-12-13-5-3-4-6-15(13)20(23)25/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,24)/t17-/m0/s1

InChI Key

ZBUJJYAWUZIBAB-KRWDZBQOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.92

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.988

Distribution Coefficient, logD

1.987

Water Solubility, LogSw

-3.25

Polar Surface Area

75.982

Acid Dissociation Constant (pKa)

10.13

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

C561-0491 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 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
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C561-0491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0491?
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What is the minimum amount of C561-0491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0491
  • 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 C561-0491 available by request