C804-0859 Screening compound: N-[(4-chlorophenyl)methyl]-4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)benzamide

C804-0859 Screening compound: N-[(4-chlorophenyl)methyl]-4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)benzamide
C804-0859 Screening compound: N-[(4-chlorophenyl)methyl]-4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C804-0859
N-[(4-chlorophenyl)methyl]-4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-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

C804-0859

Molecular Formula

C24H24ClN3O3 (C24 H24 ClN3 O3)

Compound Name

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

IUPAC name

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

SMILES

O=C(c1ccc(CNC(C(C2=O)=O)=C2N2CCCCC2)cc1)NCc(cc1)ccc1Cl

InChI

InChI=1S/C24H24ClN3O3/c25-19-10-6-17(7-11-19)15-27-24(31)18-8-4-16(5-9-18)14-26-20-21(23(30)22(20)29)28-12-2-1-3-13-28/h4-11,26H,1-3,12-15H2,(H,27,31)

InChI Key

HKUGRBGJDUMXNX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14800217

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.346

Distribution Coefficient, logD

3.341

Water Solubility, LogSw

-3.92

Polar Surface Area

65.272

Acid Dissociation Constant (pKa)

9.30

Base Dissociation Constant (pKb)

2.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

C804-0859 in Drug Discovery

Included in Screening Libraries

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

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 C804-0859 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C804-0859?
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What is the minimum amount of C804-0859 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C804-0859
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C804-0859
  • 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 C804-0859 available by request