E646-3081 Screening compound: N-benzyl-4-methanesulfonyl-2-methyl-6-oxo-1-[(pyridin-3-yl)methyl]piperazine-2-carboxamide

E646-3081 Screening compound: N-benzyl-4-methanesulfonyl-2-methyl-6-oxo-1-[(pyridin-3-yl)methyl]piperazine-2-carboxamide
E646-3081 Screening compound: N-benzyl-4-methanesulfonyl-2-methyl-6-oxo-1-[(pyridin-3-yl)methyl]piperazine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E646-3081
N-benzyl-4-methanesulfonyl-2-methyl-6-oxo-1-[(pyridin-3-yl)methyl]piperazine-2-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

E646-3081

Molecular Formula

C20H24N4O4S (C20 H24 N4 O4 S)

Compound Name

N-benzyl-4-methanesulfonyl-2-methyl-6-oxo-1-[(pyridin-3-yl)methyl]piperazine-2-carboxamide

IUPAC name

N-benzyl-4-methanesulfonyl-2-methyl-6-oxo-1-[(pyridin-3-yl)methyl]piperazine-2-carboxamide

SMILES

CC(CN(C1)S(C)(=O)=O)(C(NCc2ccccc2)=O)N(Cc2cnccc2)C1=O

InChI

InChI=1S/C20H24N4O4S/c1-20(19(26)22-12-16-7-4-3-5-8-16)15-23(29(2,27)28)14-18(25)24(20)13-17-9-6-10-21-11-17/h3-11H,12-15H2,1-2H3,(H,22,26)/t20-/m0/s1

InChI Key

KUHCANDSTBZKCA-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14908349

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.559

Distribution Coefficient, logD

0.559

Water Solubility, LogSw

-1.84

Polar Surface Area

81.563

Acid Dissociation Constant (pKa)

11.72

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

E646-3081 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CORONAVIRUS Library (20774 compounds)

Cyclic Ugi PPI Library (9586 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Cyclic compounds
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with E646-3081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E646-3081?
Check Price and Availability of E646-3081, 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 E646-3081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E646-3081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E646-3081
  • 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 E646-3081 available by request