S828-4999 Screening compound: [(2S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4,4-difluorotetrahydro-1H-pyrrol-1-yl](1-isoquinolyl)methanone

S828-4999 Screening compound: [(2S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4,4-difluorotetrahydro-1H-pyrrol-1-yl](1-isoquinolyl)methanone
S828-4999 Screening compound: [(2S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4,4-difluorotetrahydro-1H-pyrrol-1-yl](1-isoquinolyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S828-4999
[(2S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4,4-difluorotetrahydro-1H-pyrrol-1-yl](1-isoquinolyl)methanone

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

S828-4999

Molecular Formula

C18H16F2N4O2 (C18 H16 F2 N4 O2)

Compound Name

[(2S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4,4-difluorotetrahydro-1H-pyrrol-1-yl](1-isoquinolyl)methanone

IUPAC name

n/a

SMILES

CCc1nnc([C@H](CC(C2)(F)F)N2C(c2nccc3ccccc23)=O)o1

InChI

InChI=1S/C18H16F2N4O2/c1-2-14-22-23-16(26-14)13-9-18(19,20)10-24(13)17(25)15-12-6-4-3-5-11(12)7-8-21-15/h3-8,13H,2,9-10H2,1H3/t13-/m1/s1

InChI Key

KEWFJOKCCWRCMV-CYBMUJFWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.545

Distribution Coefficient, logD

2.545

Water Solubility, LogSw

-2.70

Polar Surface Area

56.608

Acid Dissociation Constant (pKa)

26.15

Base Dissociation Constant (pKb)

1.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

S828-4999 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S828-4999 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S828-4999?
Check Price and Availability of S828-4999, 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 S828-4999 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S828-4999
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S828-4999
  • 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 S828-4999 available by request