S839-0157 Screening compound: [(3aS,7aR)-5-(2-hydroxyethyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl](3-pyridyl)methanone

S839-0157 Screening compound: [(3aS,7aR)-5-(2-hydroxyethyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl](3-pyridyl)methanone
S839-0157 Screening compound: [(3aS,7aR)-5-(2-hydroxyethyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl](3-pyridyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S839-0157
[(3aS,7aR)-5-(2-hydroxyethyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl](3-pyridyl)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

S839-0157

Molecular Formula

C18H23N5O3 (C18 H23 N5 O3)

Compound Name

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

IUPAC name

2-[(3aS7aR)-3a-(3-methyl-124-oxadiazol-5-yl)-2-(pyridine-3-carbonyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]ethan-1-ol

SMILES

Cc1noc([C@]2(CN(C3)C(c4cnccc4)=O)[C@@H]3CCN(CCO)C2)n1

InChI

InChI=1S/C18H23N5O3/c1-13-20-17(26-21-13)18-11-22(7-8-24)6-4-15(18)10-23(12-18)16(25)14-3-2-5-19-9-14/h2-3,5,9,15,24H,4,6-8,10-12H2,1H3/t15-,18+/m0/s1

InChI Key

KQFOFZIMXLQVJH-MAUKXSAKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.312

Distribution Coefficient, logD

-1.947

Water Solubility, LogSw

-0.39

Polar Surface Area

78.228

Acid Dissociation Constant (pKa)

14.97

Base Dissociation Constant (pKb)

9.02

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S839-0157 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 S839-0157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S839-0157?
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What is the minimum amount of S839-0157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S839-0157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S839-0157
  • 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 S839-0157 available by request