S839-0191 Screening compound: 5-[(7aR)-2-phenethyl-5-(3-pyridylmethyl)octahydro-3aH-pyrrolo[3,4-c]pyridin-3-yl]-3-methyl-1,2,4-oxadiazole

S839-0191 Screening compound: 5-[(7aR)-2-phenethyl-5-(3-pyridylmethyl)octahydro-3aH-pyrrolo[3,4-c]pyridin-3-yl]-3-methyl-1,2,4-oxadiazole
S839-0191 Screening compound: 5-[(7aR)-2-phenethyl-5-(3-pyridylmethyl)octahydro-3aH-pyrrolo[3,4-c]pyridin-3-yl]-3-methyl-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S839-0191
5-[(7aR)-2-phenethyl-5-(3-pyridylmethyl)octahydro-3aH-pyrrolo[3,4-c]pyridin-3-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

S839-0191

Molecular Formula

C24H29N5O (C24 H29 N5 O)

Compound Name

5-[(7aR)-2-phenethyl-5-(3-pyridylmethyl)octahydro-3aH-pyrrolo[3,4-c]pyridin-3-yl]-3-methyl-1,2,4-oxadiazole

IUPAC name

3-{[(3aR7aR)-3a-(3-methyl-124-oxadiazol-5-yl)-2-(2-phenylethyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]methyl}pyridine

SMILES

Cc1noc([C@]2(CN(CCc3ccccc3)C3)[C@@H]3CCN(Cc3cnccc3)C2)n1

InChI

InChI=1S/C24H29N5O/c1-19-26-23(30-27-19)24-17-28(15-21-8-5-11-25-14-21)13-10-22(24)16-29(18-24)12-9-20-6-3-2-4-7-20/h2-8,11,14,22H,9-10,12-13,15-18H2,1H3/t22-,24-/m1/s1

InChI Key

QEFWVCHFSFARNQ-ISKFKSNPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.424

Distribution Coefficient, logD

-0.623

Water Solubility, LogSw

-2.01

Polar Surface Area

48.385

Acid Dissociation Constant (pKa)

26.31

Base Dissociation Constant (pKb)

10.45

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.83

S839-0191 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S839-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S839-0191?
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What is the minimum amount of S839-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S839-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S839-0191
  • 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 S839-0191 available by request