C561-0042 Screening compound: N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamide

C561-0042 Screening compound: N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamide
C561-0042 Screening compound: N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0042
N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamide

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

C561-0042

Molecular Formula

C29H31ClN4O2 (C29 H31 ClN4 O2)

Compound Name

N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamide

IUPAC name

(2R)-N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)-2-phenylacetamide

SMILES

O=C(C(c1ccccc1)N(Cc1c2cccc1)C2=O)NCCCN(CC1)CCN1c1cccc(Cl)c1

InChI

InChI=1S/C29H31ClN4O2/c30-24-11-6-12-25(20-24)33-18-16-32(17-19-33)15-7-14-31-28(35)27(22-8-2-1-3-9-22)34-21-23-10-4-5-13-26(23)29(34)36/h1-6,8-13,20,27H,7,14-19,21H2,(H,31,35)/t27-/m1/s1

InChI Key

TZXIVHYDGNVPPS-HHHXNRCGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.04

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.251

Distribution Coefficient, logD

3.664

Water Solubility, LogSw

-4.37

Polar Surface Area

47.509

Acid Dissociation Constant (pKa)

14.90

Base Dissociation Constant (pKb)

7.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.00

C561-0042 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Anticancer Library (62698 compounds)

GPCR Targeted Library (31838 compounds)

KRAS-Targeted Library (16000 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
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • GPCR
  • Kinases
Mechanism of action:
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with C561-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0042?
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What is the minimum amount of C561-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0042
  • 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 C561-0042 available by request