S578-0449 Screening compound: 4-[1-(2-methylbenzenesulfonyl)-4-(pyridin-3-yloxy)pyrrolidine-2-carbonyl]morpholine

S578-0449 Screening compound: 4-[1-(2-methylbenzenesulfonyl)-4-(pyridin-3-yloxy)pyrrolidine-2-carbonyl]morpholine
S578-0449 Screening compound: 4-[1-(2-methylbenzenesulfonyl)-4-(pyridin-3-yloxy)pyrrolidine-2-carbonyl]morpholine alternative view

Chemical Structure Depiction of ChemDiv screening compound S578-0449
4-[1-(2-methylbenzenesulfonyl)-4-(pyridin-3-yloxy)pyrrolidine-2-carbonyl]morpholine

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

S578-0449

Molecular Formula

C21H25N3O5S (C21 H25 N3 O5 S)

Compound Name

4-[1-(2-methylbenzenesulfonyl)-4-(pyridin-3-yloxy)pyrrolidine-2-carbonyl]morpholine

IUPAC name

4-[(2R4S)-1-(2-methylbenzenesulfonyl)-4-(pyridin-3-yloxy)pyrrolidine-2-carbonyl]morpholine

SMILES

Cc(cccc1)c1S(N(C[C@H](C1)Oc2cnccc2)[C@H]1C(N1CCOCC1)=O)(=O)=O

InChI

InChI=1S/C21H25N3O5S/c1-16-5-2-3-7-20(16)30(26,27)24-15-18(29-17-6-4-8-22-14-17)13-19(24)21(25)23-9-11-28-12-10-23/h2-8,14,18-19H,9-13,15H2,1H3/t18-,19-/m1/s1

InChI Key

MWJVAMGIAAKWJO-RTBURBONSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.275

Distribution Coefficient, logD

1.271

Water Solubility, LogSw

-1.52

Polar Surface Area

73.056

Acid Dissociation Constant (pKa)

19.46

Base Dissociation Constant (pKb)

5.40

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.86

S578-0449 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

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

Natural-Product-Based Library (3730 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S578-0449 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S578-0449?
Check Price and Availability of S578-0449, 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 S578-0449 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S578-0449
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S578-0449
  • 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 S578-0449 available by request