C447-1068 Screening compound: 2-cyclohexyl-N-(3,4-diethoxyphenethyl)-3-oxo-4-isoindolinecarboxamide

C447-1068 Screening compound: 2-cyclohexyl-N-(3,4-diethoxyphenethyl)-3-oxo-4-isoindolinecarboxamide
C447-1068 Screening compound: 2-cyclohexyl-N-(3,4-diethoxyphenethyl)-3-oxo-4-isoindolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C447-1068
2-cyclohexyl-N-(3,4-diethoxyphenethyl)-3-oxo-4-isoindolinecarboxamide

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

C447-1068

Molecular Formula

C27H34N2O4 (C27 H34 N2 O4)

Compound Name

2-cyclohexyl-N-(3,4-diethoxyphenethyl)-3-oxo-4-isoindolinecarboxamide

IUPAC name

2-cyclohexyl-N-[2-(34-diethoxyphenyl)ethyl]-3-oxo-23-dihydro-1H-isoindole-4-carboxamide

SMILES

CCOc(ccc(CCNC(c(cccc1CN2C3CCCCC3)c1C2=O)=O)c1)c1OCC

InChI

InChI=1S/C27H34N2O4/c1-3-32-23-14-13-19(17-24(23)33-4-2)15-16-28-26(30)22-12-8-9-20-18-29(27(31)25(20)22)21-10-6-5-7-11-21/h8-9,12-14,17,21H,3-7,10-11,15-16,18H2,1-2H3,(H,28,30)

InChI Key

IBKWIXVPJWOREQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758776

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.100

Distribution Coefficient, logD

4.100

Water Solubility, LogSw

-4.22

Polar Surface Area

54.947

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

-3.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.15

C447-1068 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C447-1068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C447-1068?
Check Price and Availability of C447-1068, 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 C447-1068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C447-1068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C447-1068
  • 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 C447-1068 available by request