5782-3662 Screening compound: 2-(3,4-dimethylphenyl)-2-oxoethyl 4-(1,3-dioxo-octahydro-1H-isoindol-2-yl)cyclohexane-1-carboxylate

5782-3662 Screening compound: 2-(3,4-dimethylphenyl)-2-oxoethyl 4-(1,3-dioxo-octahydro-1H-isoindol-2-yl)cyclohexane-1-carboxylate
5782-3662 Screening compound: 2-(3,4-dimethylphenyl)-2-oxoethyl 4-(1,3-dioxo-octahydro-1H-isoindol-2-yl)cyclohexane-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5782-3662
2-(3,4-dimethylphenyl)-2-oxoethyl 4-(1,3-dioxo-octahydro-1H-isoindol-2-yl)cyclohexane-1-carboxylate

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

5782-3662

Molecular Formula

C25H31NO5 (C25 H31 NO5)

Compound Name

2-(3,4-dimethylphenyl)-2-oxoethyl 4-(1,3-dioxo-octahydro-1H-isoindol-2-yl)cyclohexane-1-carboxylate

IUPAC name

2-(34-dimethylphenyl)-2-oxoethyl 4-(13-dioxo-octahydro-1H-isoindol-2-yl)cyclohexane-1-carboxylate

SMILES

Cc(cc1)c(C)cc1C(COC(C(CC1)CCC1N(C(C1C2CCCC1)=O)C2=O)=O)=O

InChI

InChI=1S/C25H31NO5/c1-15-7-8-18(13-16(15)2)22(27)14-31-25(30)17-9-11-19(12-10-17)26-23(28)20-5-3-4-6-21(20)24(26)29/h7-8,13,17,19-21H,3-6,9-12,14H2,1-2H3

InChI Key

JIDICQFXFCGUHH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02870839

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.290

Distribution Coefficient, logD

4.290

Water Solubility, LogSw

-4.46

Polar Surface Area

63.010

Acid Dissociation Constant (pKa)

20.25

Base Dissociation Constant (pKb)

-3.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

5782-3662 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 5782-3662 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5782-3662?
Check Price and Availability of 5782-3662, 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 5782-3662 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5782-3662
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5782-3662
  • 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 5782-3662 available by request