S519-0043 Screening compound: 5-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-4-benzylmorpholin-3-one

S519-0043 Screening compound: 5-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-4-benzylmorpholin-3-one
S519-0043 Screening compound: 5-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-4-benzylmorpholin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S519-0043
5-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-4-benzylmorpholin-3-one

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

S519-0043

Molecular Formula

C24H27N3O5 (C24 H27 N3 O5)

Compound Name

5-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-4-benzylmorpholin-3-one

IUPAC name

(5S)-5-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-4-benzylmorpholin-3-one

SMILES

O=C([C@H](COC1)N(Cc2ccccc2)C1=O)N1CCN(Cc(cc2)cc3c2OCO3)CC1

InChI

InChI=1S/C24H27N3O5/c28-23-16-30-15-20(27(23)14-18-4-2-1-3-5-18)24(29)26-10-8-25(9-11-26)13-19-6-7-21-22(12-19)32-17-31-21/h1-7,12,20H,8-11,13-17H2/t20-/m0/s1

InChI Key

XJBUNAZSQWJELW-FQEVSTJZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.462

Distribution Coefficient, logD

1.185

Water Solubility, LogSw

-1.78

Polar Surface Area

62.857

Acid Dissociation Constant (pKa)

20.46

Base Dissociation Constant (pKb)

7.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.67

S519-0043 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S519-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S519-0043?
Check Price and Availability of S519-0043, 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 S519-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S519-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S519-0043
  • 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 S519-0043 available by request