S049-0527 Screening compound: 3-[4-({1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl}oxy)phenyl]-5-(methoxymethyl)-1,2,4-oxadiazole

S049-0527 Screening compound: 3-[4-({1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl}oxy)phenyl]-5-(methoxymethyl)-1,2,4-oxadiazole
S049-0527 Screening compound: 3-[4-({1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl}oxy)phenyl]-5-(methoxymethyl)-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S049-0527
3-[4-({1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl}oxy)phenyl]-5-(methoxymethyl)-1,2,4-oxadiazole

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

S049-0527

Molecular Formula

C19H22N4O6S (C19 H22 N4 O6 S)

Compound Name

3-[4-({1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl}oxy)phenyl]-5-(methoxymethyl)-1,2,4-oxadiazole

IUPAC name

3-[4-({1-[(35-dimethyl-12-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl}oxy)phenyl]-5-(methoxymethyl)-124-oxadiazole

SMILES

Cc1noc(C)c1S(N(CC1)CC1Oc(cc1)ccc1-c1noc(COC)n1)(=O)=O

InChI

InChI=1S/C19H22N4O6S/c1-12-18(13(2)28-21-12)30(24,25)23-9-8-16(10-23)27-15-6-4-14(5-7-15)19-20-17(11-26-3)29-22-19/h4-7,16H,8-11H2,1-3H3/t16-/m1/s1

InChI Key

WLHWZEONDSJQNE-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD30466376

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.47

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.018

Distribution Coefficient, logD

2.018

Water Solubility, LogSw

-2.49

Polar Surface Area

100.315

Acid Dissociation Constant (pKa)

27.24

Base Dissociation Constant (pKb)

-3.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

S049-0527 in Drug Discovery

Included in Screening Libraries

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)

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

References: we are preparing a list of scientific research reports with S049-0527 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S049-0527?
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What is the minimum amount of S049-0527 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S049-0527
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S049-0527
  • 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 S049-0527 available by request