S988-0992 Screening compound: 5-[2-benzoyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl]-3-methyl-1,2,4-oxadiazole

S988-0992 Screening compound: 5-[2-benzoyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl]-3-methyl-1,2,4-oxadiazole
S988-0992 Screening compound: 5-[2-benzoyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl]-3-methyl-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S988-0992
5-[2-benzoyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-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

S988-0992

Molecular Formula

C22H24N6O3 (C22 H24 N6 O3)

Compound Name

5-[2-benzoyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl]-3-methyl-1,2,4-oxadiazole

IUPAC name

5-[(3aR6aR)-2-benzoyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[34-c]pyrrol-3a-yl]-3-methyl-124-oxadiazole

SMILES

CCn1nccc1C(N(C[C@H]1CN(C2)C(c3ccccc3)=O)C[C@]12c1nc(C)no1)=O

InChI

InChI=1S/C22H24N6O3/c1-3-28-18(9-10-23-28)20(30)27-12-17-11-26(19(29)16-7-5-4-6-8-16)13-22(17,14-27)21-24-15(2)25-31-21/h4-10,17H,3,11-14H2,1-2H3/t17-,22+/m0/s1

InChI Key

XWVPMZRYXNIBIS-HTAPYJJXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.997

Distribution Coefficient, logD

0.997

Water Solubility, LogSw

-1.74

Polar Surface Area

78.108

Acid Dissociation Constant (pKa)

25.76

Base Dissociation Constant (pKb)

1.81

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.91

S988-0992 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)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S988-0992 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S988-0992?
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What is the minimum amount of S988-0992 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S988-0992
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S988-0992
  • 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 S988-0992 available by request