S988-0921 Screening compound: 5-{2-benzoyl-5-[(3,5-difluorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrol-3a-yl}-3-methyl-1,2,4-oxadiazole

S988-0921 Screening compound: 5-{2-benzoyl-5-[(3,5-difluorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrol-3a-yl}-3-methyl-1,2,4-oxadiazole
S988-0921 Screening compound: 5-{2-benzoyl-5-[(3,5-difluorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrol-3a-yl}-3-methyl-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S988-0921
5-{2-benzoyl-5-[(3,5-difluorophenyl)methyl]-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

S988-0921

Molecular Formula

C23H22F2N4O2 (C23 H22 F2 N4 O2)

Compound Name

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

IUPAC name

5-[(3aS6aS)-2-benzoyl-5-[(35-difluorophenyl)methyl]-octahydropyrrolo[34-c]pyrrol-3a-yl]-3-methyl-124-oxadiazole

SMILES

Cc1noc([C@@](CN(Cc2cc(F)cc(F)c2)C2)(C3)[C@@H]2CN3C(c2ccccc2)=O)n1

InChI

InChI=1S/C23H22F2N4O2/c1-15-26-22(31-27-15)23-13-28(10-16-7-19(24)9-20(25)8-16)11-18(23)12-29(14-23)21(30)17-5-3-2-4-6-17/h2-9,18H,10-14H2,1H3/t18-,23+/m1/s1

InChI Key

URMGGXAPSGJFKN-JPYJTQIMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.024

Distribution Coefficient, logD

-0.888

Water Solubility, LogSw

-3.11

Polar Surface Area

52.104

Acid Dissociation Constant (pKa)

25.18

Base Dissociation Constant (pKb)

11.31

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

34.78

S988-0921 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S988-0921 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S988-0921?
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What is the minimum amount of S988-0921 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S988-0921
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S988-0921
  • 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 S988-0921 available by request