C852-0543 Screening compound: 4-({[2-(cyclohexylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-cyclooctylbenzamide

C852-0543 Screening compound: 4-({[2-(cyclohexylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-cyclooctylbenzamide
C852-0543 Screening compound: 4-({[2-(cyclohexylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-cyclooctylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C852-0543
4-({[2-(cyclohexylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-cyclooctylbenzamide

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

C852-0543

Molecular Formula

C26H35N3O3 (C26 H35 N3 O3)

Compound Name

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

IUPAC name

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

SMILES

O=C(c1ccc(CNC(C(C2=O)=O)=C2NC2CCCCC2)cc1)NC1CCCCCCC1

InChI

InChI=1S/C26H35N3O3/c30-24-22(23(25(24)31)28-20-9-7-4-8-10-20)27-17-18-13-15-19(16-14-18)26(32)29-21-11-5-2-1-3-6-12-21/h13-16,20-21,27-28H,1-12,17H2,(H,29,32)

InChI Key

NKYKWWUTFHGPGG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14800730

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.416

Distribution Coefficient, logD

4.407

Water Solubility, LogSw

-4.34

Polar Surface Area

72.117

Acid Dissociation Constant (pKa)

9.12

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.70

C852-0543 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with C852-0543 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C852-0543?
Check Price and Availability of C852-0543, 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 C852-0543 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C852-0543
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C852-0543
  • 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 C852-0543 available by request