S049-0965 Screening compound: 2-phenoxy-1-(3-{4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]phenoxy}pyrrolidin-1-yl)ethan-1-one

S049-0965 Screening compound: 2-phenoxy-1-(3-{4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]phenoxy}pyrrolidin-1-yl)ethan-1-one
S049-0965 Screening compound: 2-phenoxy-1-(3-{4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]phenoxy}pyrrolidin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S049-0965
2-phenoxy-1-(3-{4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]phenoxy}pyrrolidin-1-yl)ethan-1-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

S049-0965

Molecular Formula

C23H25N3O4 (C23 H25 N3 O4)

Compound Name

2-phenoxy-1-(3-{4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]phenoxy}pyrrolidin-1-yl)ethan-1-one

IUPAC name

2-phenoxy-1-(3-{4-[5-(propan-2-yl)-124-oxadiazol-3-yl]phenoxy}pyrrolidin-1-yl)ethan-1-one

SMILES

CC(C)c1nc(-c(cc2)ccc2OC(CC2)CN2C(COc2ccccc2)=O)no1

InChI

InChI=1S/C23H25N3O4/c1-16(2)23-24-22(25-30-23)17-8-10-19(11-9-17)29-20-12-13-26(14-20)21(27)15-28-18-6-4-3-5-7-18/h3-11,16,20H,12-15H2,1-2H3/t20-/m1/s1

InChI Key

NDUFOXLJKCCWJU-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD32010246

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.328

Distribution Coefficient, logD

4.328

Water Solubility, LogSw

-4.17

Polar Surface Area

62.097

Acid Dissociation Constant (pKa)

25.23

Base Dissociation Constant (pKb)

-2.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.78

S049-0965 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
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 S049-0965 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S049-0965?
Check Price and Availability of S049-0965, 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 S049-0965 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S049-0965
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S049-0965
  • 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 S049-0965 available by request