S858-2499 Screening compound: [2-benzyl-5-(2,4-difluorobenzoyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

S858-2499 Screening compound: [2-benzyl-5-(2,4-difluorobenzoyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol
S858-2499 Screening compound: [2-benzyl-5-(2,4-difluorobenzoyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-2499
[2-benzyl-5-(2,4-difluorobenzoyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

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

S858-2499

Molecular Formula

C22H24F2N2O2 (C22 H24 F2 N2 O2)

Compound Name

[2-benzyl-5-(2,4-difluorobenzoyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

IUPAC name

[(3aR7aR)-2-benzyl-5-(24-difluorobenzoyl)-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

OC[C@](CN(Cc1ccccc1)C1)(C2)[C@H]1CCN2C(c(ccc(F)c1)c1F)=O

InChI

InChI=1S/C22H24F2N2O2/c23-18-6-7-19(20(24)10-18)21(28)26-9-8-17-12-25(13-22(17,14-26)15-27)11-16-4-2-1-3-5-16/h1-7,10,17,27H,8-9,11-15H2/t17-,22+/m1/s1

InChI Key

HAVUBHMHFCEPDO-VGSWGCGISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.791

Distribution Coefficient, logD

-0.822

Water Solubility, LogSw

-3.29

Polar Surface Area

37.629

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

11.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.91

S858-2499 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S858-2499 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-2499?
Check Price and Availability of S858-2499, 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 S858-2499 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-2499
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-2499
  • 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 S858-2499 available by request