C852-0353 Screening compound: N-[2-(4-chlorophenyl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide

C852-0353 Screening compound: N-[2-(4-chlorophenyl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide
C852-0353 Screening compound: N-[2-(4-chlorophenyl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C852-0353
N-[2-(4-chlorophenyl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide

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

C852-0353

Molecular Formula

C26H28ClN3O3 (C26 H28 ClN3 O3)

Compound Name

N-[2-(4-chlorophenyl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide

IUPAC name

N-[2-(4-chlorophenyl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-34-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide

SMILES

CC(CC1)CCN1C(C(C1=O)=O)=C1NCc(cc1)ccc1C(NCCc(cc1)ccc1Cl)=O

InChI

InChI=1S/C26H28ClN3O3/c1-17-11-14-30(15-12-17)23-22(24(31)25(23)32)29-16-19-2-6-20(7-3-19)26(33)28-13-10-18-4-8-21(27)9-5-18/h2-9,17,29H,10-16H2,1H3,(H,28,33)

InChI Key

GTNYZEAFRNOSKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14800671

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.98

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.610

Distribution Coefficient, logD

3.605

Water Solubility, LogSw

-4.15

Polar Surface Area

65.114

Acid Dissociation Constant (pKa)

9.30

Base Dissociation Constant (pKb)

2.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

C852-0353 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Dark Chemical Matter Library (18430 compounds)

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C852-0353 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C852-0353?
Check Price and Availability of C852-0353, 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 C852-0353 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C852-0353
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C852-0353
  • 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 C852-0353 available by request