E519-0128 Screening compound: 2-benzyl-N~3~-cycloheptyl-3-methyl-1-oxo-1,3,4,6,11,11a-hexahydro-2H-pyrazino[1,2-b]isoquinoline-3-carboxamide

E519-0128 Screening compound: 2-benzyl-N~3~-cycloheptyl-3-methyl-1-oxo-1,3,4,6,11,11a-hexahydro-2H-pyrazino[1,2-b]isoquinoline-3-carboxamide
E519-0128 Screening compound: 2-benzyl-N~3~-cycloheptyl-3-methyl-1-oxo-1,3,4,6,11,11a-hexahydro-2H-pyrazino[1,2-b]isoquinoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E519-0128
2-benzyl-N~3~-cycloheptyl-3-methyl-1-oxo-1,3,4,6,11,11a-hexahydro-2H-pyrazino[1,2-b]isoquinoline-3-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

E519-0128

Molecular Formula

C28H35N3O2 (C28 H35 N3 O2)

Compound Name

2-benzyl-N~3~-cycloheptyl-3-methyl-1-oxo-1,3,4,6,11,11a-hexahydro-2H-pyrazino[1,2-b]isoquinoline-3-carboxamide

IUPAC name

n/a

SMILES

CC(CN(C1)C2Cc3c1cccc3)(C(NC1CCCCCC1)=O)N(Cc1ccccc1)C2=O

InChI

InChI=1S/C28H35N3O2/c1-28(27(33)29-24-15-7-2-3-8-16-24)20-30-19-23-14-10-9-13-22(23)17-25(30)26(32)31(28)18-21-11-5-4-6-12-21/h4-6,9-14,24-25H,2-3,7-8,15-20H2,1H3,(H,29,33)

InChI Key

KXMVKSYJZBRDKK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14894279

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.250

Distribution Coefficient, logD

5.248

Water Solubility, LogSw

-5.00

Polar Surface Area

43.428

Acid Dissociation Constant (pKa)

12.71

Base Dissociation Constant (pKb)

5.07

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

E519-0128 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with E519-0128 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E519-0128?
Check Price and Availability of E519-0128, 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 E519-0128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E519-0128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E519-0128
  • 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 E519-0128 available by request