C082-0006 Screening compound: 4-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazino}-2-oxoethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

C082-0006 Screening compound: 4-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazino}-2-oxoethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
C082-0006 Screening compound: 4-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazino}-2-oxoethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C082-0006
4-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazino}-2-oxoethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

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

C082-0006

Molecular Formula

C28H28ClN3O3 (C28 H28 ClN3 O3)

Compound Name

4-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazino}-2-oxoethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

IUPAC name

4-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-azatricyclo[5.2.1.0^{26}]dec-8-ene-35-dione

SMILES

O=C(CN(C(C1C2C3C=CC1C3)=O)C2=O)N(CC1)CCN1C(c1ccccc1)c(cc1)ccc1Cl

InChI

InChI=1S/C28H28ClN3O3/c29-22-10-8-19(9-11-22)26(18-4-2-1-3-5-18)31-14-12-30(13-15-31)23(33)17-32-27(34)24-20-6-7-21(16-20)25(24)28(32)35/h1-11,20-21,24-26H,12-17H2

InChI Key

QLEAUQDQISHMCK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14717883

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.224

Distribution Coefficient, logD

3.224

Water Solubility, LogSw

-3.84

Polar Surface Area

49.290

Acid Dissociation Constant (pKa)

18.15

Base Dissociation Constant (pKb)

4.42

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

39.30

C082-0006 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C082-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C082-0006?
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What is the minimum amount of C082-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C082-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C082-0006
  • 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 C082-0006 available by request