C804-0837 Screening compound: 4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[2-(3-methylphenyl)ethyl]benzamide

C804-0837 Screening compound: 4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[2-(3-methylphenyl)ethyl]benzamide
C804-0837 Screening compound: 4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[2-(3-methylphenyl)ethyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C804-0837
4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[2-(3-methylphenyl)ethyl]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

C804-0837

Molecular Formula

C26H29N3O3 (C26 H29 N3 O3)

Compound Name

4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[2-(3-methylphenyl)ethyl]benzamide

IUPAC name

4-({[34-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[2-(3-methylphenyl)ethyl]benzamide

SMILES

Cc1cccc(CCNC(c2ccc(CNC(C(C3=O)=O)=C3N3CCCCC3)cc2)=O)c1

InChI

InChI=1S/C26H29N3O3/c1-18-6-5-7-19(16-18)12-13-27-26(32)21-10-8-20(9-11-21)17-28-22-23(25(31)24(22)30)29-14-3-2-4-15-29/h5-11,16,28H,2-4,12-15,17H2,1H3,(H,27,32)

InChI Key

IULKNJXCVHVJGK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14800216

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.53

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

3.276

Distribution Coefficient, logD

3.271

Water Solubility, LogSw

-3.31

Polar Surface Area

65.114

Acid Dissociation Constant (pKa)

9.30

Base Dissociation Constant (pKb)

2.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

C804-0837 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

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 C804-0837 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C804-0837?
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What is the minimum amount of C804-0837 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C804-0837
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C804-0837
  • 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 C804-0837 available by request