S988-1161 Screening compound: [(3aS,6aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](phenyl)methanone

S988-1161 Screening compound: [(3aS,6aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](phenyl)methanone
S988-1161 Screening compound: [(3aS,6aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](phenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S988-1161
[(3aS,6aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](phenyl)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

S988-1161

Molecular Formula

C21H24N6O2 (C21 H24 N6 O2)

Compound Name

[(3aS,6aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](phenyl)methanone

IUPAC name

5-[(3aS6aS)-2-benzoyl-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[34-c]pyrrol-3a-yl]-3-methyl-124-oxadiazole

SMILES

Cc1noc([C@@](CN(Cc2cn(C)nc2)C2)(C3)[C@@H]2CN3C(c2ccccc2)=O)n1

InChI

InChI=1S/C21H24N6O2/c1-15-23-20(29-24-15)21-13-26(10-16-8-22-25(2)9-16)11-18(21)12-27(14-21)19(28)17-6-4-3-5-7-17/h3-9,18H,10-14H2,1-2H3/t18-,21+/m1/s1

InChI Key

CNIGGJIXEPJWRT-NQIIRXRSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.709

Distribution Coefficient, logD

-7.654

Water Solubility, LogSw

-1.32

Polar Surface Area

66.913

Acid Dissociation Constant (pKa)

25.18

Base Dissociation Constant (pKb)

15.76

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.86

S988-1161 in Drug Discovery

Included in Screening Libraries

PPI Helix Turn 3D-Mimetics Library (71298 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
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S988-1161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S988-1161?
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What is the minimum amount of S988-1161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S988-1161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S988-1161
  • 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 S988-1161 available by request