S839-0095 Screening compound: 3-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzoic acid

S839-0095 Screening compound: 3-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzoic acid
S839-0095 Screening compound: 3-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S839-0095
3-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-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

S839-0095

Molecular Formula

C25H26N4O4 (C25 H26 N4 O4)

Compound Name

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

IUPAC name

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

SMILES

Cc1noc([C@@](CN(Cc2ccccc2)C2)(C3)[C@@H]2CCN3C(c2cccc(C(O)=O)c2)=O)n1

InChI

InChI=1S/C25H26N4O4/c1-17-26-24(33-27-17)25-15-28(13-18-6-3-2-4-7-18)14-21(25)10-11-29(16-25)22(30)19-8-5-9-20(12-19)23(31)32/h2-9,12,21H,10-11,13-16H2,1H3,(H,31,32)/t21-,25-/m0/s1

InChI Key

LJHZGBAFZLBTQO-OFVILXPXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.760

Distribution Coefficient, logD

2.760

Water Solubility, LogSw

-2.85

Polar Surface Area

80.212

Acid Dissociation Constant (pKa)

3.64

Base Dissociation Constant (pKb)

10.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.00

S839-0095 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 S839-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S839-0095?
Check Price and Availability of S839-0095, 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 S839-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S839-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S839-0095
  • 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 S839-0095 available by request