S839-0094 Screening compound: 5-{5-benzoyl-2-benzyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}-3-methyl-1,2,4-oxadiazole

S839-0094 Screening compound: 5-{5-benzoyl-2-benzyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}-3-methyl-1,2,4-oxadiazole
S839-0094 Screening compound: 5-{5-benzoyl-2-benzyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}-3-methyl-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S839-0094
5-{5-benzoyl-2-benzyl-octahydro-1H-pyrrolo[3,4-c]pyridin-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

S839-0094

Molecular Formula

C24H26N4O2 (C24 H26 N4 O2)

Compound Name

5-{5-benzoyl-2-benzyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}-3-methyl-1,2,4-oxadiazole

IUPAC name

5-[(3aR7aR)-5-benzoyl-2-benzyl-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]-3-methyl-124-oxadiazole

SMILES

Cc1noc([C@@](CN(Cc2ccccc2)C2)(C3)[C@@H]2CCN3C(c2ccccc2)=O)n1

InChI

InChI=1S/C24H26N4O2/c1-18-25-23(30-26-18)24-16-27(14-19-8-4-2-5-9-19)15-21(24)12-13-28(17-24)22(29)20-10-6-3-7-11-20/h2-11,21H,12-17H2,1H3/t21-,24-/m0/s1

InChI Key

UJASXTVNIGVKPF-URXFXBBRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.5

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

2.855

Distribution Coefficient, logD

0.062

Water Solubility, LogSw

-2.87

Polar Surface Area

51.804

Acid Dissociation Constant (pKa)

25.69

Base Dissociation Constant (pKb)

10.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.50

S839-0094 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 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 S839-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S839-0094?
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What is the minimum amount of S839-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S839-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S839-0094
  • 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 S839-0094 available by request