S839-0057 Screening compound: 1-[(3aS,7aR)-5-ethyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methyl-1-propanone

S839-0057 Screening compound: 1-[(3aS,7aR)-5-ethyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methyl-1-propanone
S839-0057 Screening compound: 1-[(3aS,7aR)-5-ethyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methyl-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S839-0057
1-[(3aS,7aR)-5-ethyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methyl-1-propanone

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

S839-0057

Molecular Formula

C16H26N4O2 (C16 H26 N4 O2)

Compound Name

1-[(3aS,7aR)-5-ethyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methyl-1-propanone

IUPAC name

1-[(3aS7aR)-5-ethyl-3a-(3-methyl-124-oxadiazol-5-yl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-methylpropan-1-one

SMILES

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

InChI

InChI=1S/C16H26N4O2/c1-5-19-7-6-13-8-20(14(21)11(2)3)10-16(13,9-19)15-17-12(4)18-22-15/h11,13H,5-10H2,1-4H3/t13-,16+/m0/s1

InChI Key

VFLSDNAEFMEMOW-XJKSGUPXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

306.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.435

Distribution Coefficient, logD

-1.182

Water Solubility, LogSw

-1.23

Polar Surface Area

52.072

Acid Dissociation Constant (pKa)

22.65

Base Dissociation Constant (pKb)

10.02

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

81.25

S839-0057 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Ion Channels Focused Library (26372 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S839-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S839-0057?
Check Price and Availability of S839-0057, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S839-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S839-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S839-0057
  • 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 S839-0057 available by request