S839-0021 Screening compound: 5-[5-benzyl-2-(2-methylpropyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]-3-methyl-1,2,4-oxadiazole

S839-0021 Screening compound: 5-[5-benzyl-2-(2-methylpropyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]-3-methyl-1,2,4-oxadiazole
S839-0021 Screening compound: 5-[5-benzyl-2-(2-methylpropyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]-3-methyl-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S839-0021
5-[5-benzyl-2-(2-methylpropyl)-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

S839-0021

Molecular Formula

C21H30N4O (C21 H30 N4 O)

Compound Name

5-[5-benzyl-2-(2-methylpropyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]-3-methyl-1,2,4-oxadiazole

IUPAC name

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

SMILES

CC(C)CN(C[C@H]1CCN(Cc2ccccc2)C2)C[C@@]12c1nc(C)no1

InChI

InChI=1S/C21H30N4O/c1-16(2)11-25-13-19-9-10-24(12-18-7-5-4-6-8-18)14-21(19,15-25)20-22-17(3)23-26-20/h4-8,16,19H,9-15H2,1-3H3/t19-,21-/m1/s1

InChI Key

DITBSHBZACFKRA-TZIWHRDSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.248

Distribution Coefficient, logD

-0.677

Water Solubility, LogSw

-3.15

Polar Surface Area

39.160

Acid Dissociation Constant (pKa)

25.63

Base Dissociation Constant (pKb)

11.33

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.90

S839-0021 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S839-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S839-0021?
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What is the minimum amount of S839-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S839-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S839-0021
  • 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 S839-0021 available by request