S839-0123 Screening compound: 3-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(pyridin-3-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzoic acid

S839-0123 Screening compound: 3-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(pyridin-3-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzoic acid
S839-0123 Screening compound: 3-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(pyridin-3-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S839-0123
3-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(pyridin-3-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzoic acid

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

S839-0123

Molecular Formula

C24H25N5O4 (C24 H25 N5 O4)

Compound Name

3-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(pyridin-3-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzoic acid

IUPAC name

3-[(3aR7aR)-3a-(3-methyl-124-oxadiazol-5-yl)-2-[(pyridin-3-yl)methyl]-octahydro-1H-pyrrolo[34-c]pyridine-5-carbonyl]benzoic acid

SMILES

Cc1noc([C@@](CN(Cc2cnccc2)C2)(C3)[C@@H]2CCN3C(c2cccc(C(O)=O)c2)=O)n1

InChI

InChI=1S/C24H25N5O4/c1-16-26-23(33-27-16)24-14-28(12-17-4-3-8-25-11-17)13-20(24)7-9-29(15-24)21(30)18-5-2-6-19(10-18)22(31)32/h2-6,8,10-11,20H,7,9,12-15H2,1H3,(H,31,32)/t20-,24-/m0/s1

InChI Key

NVWGJDTTYMSWHB-RDPSFJRHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.447

Distribution Coefficient, logD

1.447

Water Solubility, LogSw

-1.10

Polar Surface Area

89.730

Acid Dissociation Constant (pKa)

3.64

Base Dissociation Constant (pKb)

9.55

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.50

S839-0123 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S839-0123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S839-0123?
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What is the minimum amount of S839-0123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S839-0123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S839-0123
  • 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 S839-0123 available by request