E456-0896 Screening compound: 1,3-dimethyl 5-[2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-amido]benzene-1,3-dicarboxylate

E456-0896 Screening compound: 1,3-dimethyl 5-[2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-amido]benzene-1,3-dicarboxylate
E456-0896 Screening compound: 1,3-dimethyl 5-[2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-amido]benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E456-0896
1,3-dimethyl 5-[2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-amido]benzene-1,3-dicarboxylate

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

E456-0896

Molecular Formula

C28H28N2O6S (C28 H28 N2 O6 S)

Compound Name

1,3-dimethyl 5-[2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-amido]benzene-1,3-dicarboxylate

IUPAC name

13-dimethyl 5-[2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1234-tetrahydroisoquinoline-4-amido]benzene-13-dicarboxylate

SMILES

CC(C)CN(C(C(C(Nc1cc(C(OC)=O)cc(C(OC)=O)c1)=O)c1c2cccc1)c1cccs1)C2=O

InChI

InChI=1S/C28H28N2O6S/c1-16(2)15-30-24(22-10-7-11-37-22)23(20-8-5-6-9-21(20)26(30)32)25(31)29-19-13-17(27(33)35-3)12-18(14-19)28(34)36-4/h5-14,16,23-24H,15H2,1-4H3,(H,29,31)

InChI Key

MOQYEBRDVCJKPS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14853643

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.61

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.308

Distribution Coefficient, logD

5.307

Water Solubility, LogSw

-5.35

Polar Surface Area

82.380

Acid Dissociation Constant (pKa)

10.05

Base Dissociation Constant (pKb)

-4.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.60

E456-0896 in Drug Discovery

Included in Screening Libraries

Anti-HIV1 Library (19540 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with E456-0896 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E456-0896?
Check Price and Availability of E456-0896, 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 E456-0896 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E456-0896
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E456-0896
  • 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 E456-0896 available by request