S839-0059 Screening compound: 1-[(3aS,7aR)-5-(2-hydroxyethyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methyl-1-propanone

S839-0059 Screening compound: 1-[(3aS,7aR)-5-(2-hydroxyethyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methyl-1-propanone
S839-0059 Screening compound: 1-[(3aS,7aR)-5-(2-hydroxyethyl)-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 S839-0059
1-[(3aS,7aR)-5-(2-hydroxyethyl)-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

S839-0059

Molecular Formula

C16H26N4O3 (C16 H26 N4 O3)

Compound Name

1-[(3aS,7aR)-5-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3a-(3-methyl-124-oxadiazol-5-yl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-methylpropan-1-one

SMILES

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

InChI

InChI=1S/C16H26N4O3/c1-11(2)14(22)20-8-13-4-5-19(6-7-21)9-16(13,10-20)15-17-12(3)18-23-15/h11,13,21H,4-10H2,1-3H3/t13-,16-/m0/s1

InChI Key

VPVGIAJBKPWXAZ-BBRMVZONSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.612

Distribution Coefficient, logD

-1.079

Water Solubility, LogSw

-0.50

Polar Surface Area

68.981

Acid Dissociation Constant (pKa)

14.97

Base Dissociation Constant (pKb)

9.08

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

81.25

S839-0059 in Drug Discovery

Included in Screening Libraries

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S839-0059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S839-0059?
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What is the minimum amount of S839-0059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S839-0059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S839-0059
  • 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 S839-0059 available by request