S578-0762 Screening compound: N1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N2-methyl-4-(pyridin-3-yloxy)pyrrolidine-1,2-dicarboxamide

S578-0762 Screening compound: N1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N2-methyl-4-(pyridin-3-yloxy)pyrrolidine-1,2-dicarboxamide
S578-0762 Screening compound: N1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N2-methyl-4-(pyridin-3-yloxy)pyrrolidine-1,2-dicarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S578-0762
N1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N2-methyl-4-(pyridin-3-yloxy)pyrrolidine-1,2-dicarboxamide

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

S578-0762

Molecular Formula

C20H22N4O5 (C20 H22 N4 O5)

Compound Name

N1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N2-methyl-4-(pyridin-3-yloxy)pyrrolidine-1,2-dicarboxamide

IUPAC name

(2R4S)-N1-(23-dihydro-14-benzodioxin-6-yl)-N2-methyl-4-(pyridin-3-yloxy)pyrrolidine-12-dicarboxamide

SMILES

CNC([C@@H](C[C@@H](C1)Oc2cnccc2)N1C(Nc(cc1)cc2c1OCCO2)=O)=O

InChI

InChI=1S/C20H22N4O5/c1-21-19(25)16-10-15(29-14-3-2-6-22-11-14)12-24(16)20(26)23-13-4-5-17-18(9-13)28-8-7-27-17/h2-6,9,11,15-16H,7-8,10,12H2,1H3,(H,21,25)(H,23,26)/t15-,16+/m0/s1

InChI Key

GMPFXDRVFFHWBG-JKSUJKDBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.078

Distribution Coefficient, logD

0.066

Water Solubility, LogSw

-1.17

Polar Surface Area

82.139

Acid Dissociation Constant (pKa)

13.18

Base Dissociation Constant (pKb)

5.85

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

S578-0762 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S578-0762 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S578-0762?
Check Price and Availability of S578-0762, 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 S578-0762 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S578-0762
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S578-0762
  • 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 S578-0762 available by request