S558-0702 Screening compound: 3-cyclopropyl-5-(2-{[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]oxy}phenyl)-1,2,4-oxadiazole

S558-0702 Screening compound: 3-cyclopropyl-5-(2-{[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]oxy}phenyl)-1,2,4-oxadiazole
S558-0702 Screening compound: 3-cyclopropyl-5-(2-{[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]oxy}phenyl)-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S558-0702
3-cyclopropyl-5-(2-{[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]oxy}phenyl)-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

S558-0702

Molecular Formula

C21H22N4O4 (C21 H22 N4 O4)

Compound Name

3-cyclopropyl-5-(2-{[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]oxy}phenyl)-1,2,4-oxadiazole

IUPAC name

3-cyclopropyl-5-(2-{[1-(35-dimethyl-12-oxazole-4-carbonyl)pyrrolidin-3-yl]oxy}phenyl)-124-oxadiazole

SMILES

Cc1noc(C)c1C(N(CC1)CC1Oc(cccc1)c1-c1nc(C2CC2)no1)=O

InChI

InChI=1S/C21H22N4O4/c1-12-18(13(2)28-23-12)21(26)25-10-9-15(11-25)27-17-6-4-3-5-16(17)20-22-19(24-29-20)14-7-8-14/h3-6,14-15H,7-11H2,1-2H3/t15-/m1/s1

InChI Key

OGEPKXANGSEQBB-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD31973674

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.43

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

2.929

Distribution Coefficient, logD

2.929

Water Solubility, LogSw

-3.34

Polar Surface Area

77.502

Acid Dissociation Constant (pKa)

24.36

Base Dissociation Constant (pKb)

-2.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.86

S558-0702 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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S558-0702 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S558-0702?
Check Price and Availability of S558-0702, 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 S558-0702 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S558-0702
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S558-0702
  • 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 S558-0702 available by request