C852-0548 Screening compound: 4-({[2-(cyclohexylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-(2,4-dimethoxyphenyl)benzamide

C852-0548 Screening compound: 4-({[2-(cyclohexylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-(2,4-dimethoxyphenyl)benzamide
C852-0548 Screening compound: 4-({[2-(cyclohexylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-(2,4-dimethoxyphenyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C852-0548
4-({[2-(cyclohexylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-(2,4-dimethoxyphenyl)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

C852-0548

Molecular Formula

C26H29N3O5 (C26 H29 N3 O5)

Compound Name

4-({[2-(cyclohexylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-(2,4-dimethoxyphenyl)benzamide

IUPAC name

4-({[2-(cyclohexylamino)-34-dioxocyclobut-1-en-1-yl]amino}methyl)-N-(24-dimethoxyphenyl)benzamide

SMILES

COc(cc1)cc(OC)c1NC(c1ccc(CNC(C(C2=O)=O)=C2NC2CCCCC2)cc1)=O

InChI

InChI=1S/C26H29N3O5/c1-33-19-12-13-20(21(14-19)34-2)29-26(32)17-10-8-16(9-11-17)15-27-22-23(25(31)24(22)30)28-18-6-4-3-5-7-18/h8-14,18,27-28H,3-7,15H2,1-2H3,(H,29,32)

InChI Key

YACNRIFRYAZIOV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14800731

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.369

Distribution Coefficient, logD

3.360

Water Solubility, LogSw

-3.72

Polar Surface Area

85.215

Acid Dissociation Constant (pKa)

9.12

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

C852-0548 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 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
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Immune system

References: we are preparing a list of scientific research reports with C852-0548 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C852-0548?
Check Price and Availability of C852-0548, 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 C852-0548 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C852-0548
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C852-0548
  • 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 C852-0548 available by request