E456-0864 Screening compound: N-({1-[(3-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

E456-0864 Screening compound: N-({1-[(3-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
E456-0864 Screening compound: N-({1-[(3-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E456-0864
N-({1-[(3-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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

E456-0864

Molecular Formula

C32H39N3O2S (C32 H39 N3 O2 S)

Compound Name

N-({1-[(3-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

IUPAC name

N-({1-[(3-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1234-tetrahydroisoquinoline-4-carboxamide

SMILES

CC(C)CN(C(C(C(NCC1CCN(Cc2cc(C)ccc2)CC1)=O)c1c2cccc1)c1cccs1)C2=O

InChI

InChI=1S/C32H39N3O2S/c1-22(2)20-35-30(28-12-7-17-38-28)29(26-10-4-5-11-27(26)32(35)37)31(36)33-19-24-13-15-34(16-14-24)21-25-9-6-8-23(3)18-25/h4-12,17-18,22,24,29-30H,13-16,19-21H2,1-3H3,(H,33,36)

InChI Key

XPCXWNGNEWFXIT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14853624

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.75

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.841

Distribution Coefficient, logD

3.349

Water Solubility, LogSw

-5.54

Polar Surface Area

45.087

Acid Dissociation Constant (pKa)

12.60

Base Dissociation Constant (pKb)

9.89

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.80

E456-0864 in Drug Discovery

Included in Screening Libraries

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

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E456-0864 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E456-0864?
Check Price and Availability of E456-0864, 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 E456-0864 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E456-0864
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E456-0864
  • 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 E456-0864 available by request