S988-0418 Screening compound: 5-{2-[(3,4-difluorophenyl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl}-3-methyl-1,2,4-oxadiazole

S988-0418 Screening compound: 5-{2-[(3,4-difluorophenyl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl}-3-methyl-1,2,4-oxadiazole
S988-0418 Screening compound: 5-{2-[(3,4-difluorophenyl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl}-3-methyl-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S988-0418
5-{2-[(3,4-difluorophenyl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl}-3-methyl-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

S988-0418

Molecular Formula

C18H22F2N4O3S (C18 H22 F2 N4 O3 S)

Compound Name

5-{2-[(3,4-difluorophenyl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl}-3-methyl-1,2,4-oxadiazole

IUPAC name

5-[(3aS6aS)-2-[(34-difluorophenyl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[34-c]pyrrol-3a-yl]-3-methyl-124-oxadiazole

SMILES

CCS(N(C[C@@H]1CN(Cc(cc2)cc(F)c2F)C2)C[C@@]12c1nc(C)no1)(=O)=O

InChI

InChI=1S/C18H22F2N4O3S/c1-3-28(25,26)24-9-14-8-23(7-13-4-5-15(19)16(20)6-13)10-18(14,11-24)17-21-12(2)22-27-17/h4-6,14H,3,7-11H2,1-2H3/t14-,18+/m1/s1

InChI Key

IZXUDWAPEUBBOZ-KDOFPFPSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.836

Distribution Coefficient, logD

-0.458

Water Solubility, LogSw

-2.47

Polar Surface Area

67.332

Acid Dissociation Constant (pKa)

22.12

Base Dissociation Constant (pKb)

9.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S988-0418 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 S988-0418 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S988-0418?
Check Price and Availability of S988-0418, 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 S988-0418 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S988-0418
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S988-0418
  • 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 S988-0418 available by request